introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (9R)-9-hydroxydecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#16 and a (9R)-9-hydroxydecanoic acid.
IUPAC name: (9R)-9-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxydecanoic acid
SMILES: C[C@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O
SELFIES: [C][C@H1][Branch1][=N][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C25H35NO7/c1-16(10-6-4-3-5-7-13-23(28)29)31-25-21(27)14-22(17(2)32-25)33-24(30)19-15-26-20-12-9-8-11-18(19)20/h8-9,11-12,15-17,21-22,25-27H,3-7,10,13-14H2,1-2H3,(H,28,29)/t16-,17+,21-,22-,25-/m1/s1
Topological polar surface area: 118.0
XLogP: 4.4
The molecule is an L-lysine derivative that is the phosphoramidate obtained by formal condensation of the phosphate group of AMP with the side-chain amino group of L-lysine. It has a role as a Mycoplasma genitalium metabolite. It is a L-lysine derivative, a nucleotide-amino acid and an organic phosphoramidate. It derives from an adenosine 5'-monophosphate.
IUPAC name: (2S)-2-amino-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]hexanoic acid
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)NCCCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C16H26N7O8P/c17-8(16(26)27)3-1-2-4-22-32(28,29)30-5-9-11(24)12(25)15(31-9)23-7-21-10-13(18)19-6-20-14(10)23/h6-9,11-12,15,24-25H,1-5,17H2,(H,26,27)(H2,18,19,20)(H2,22,28,29)/t8-,9+,11+,12+,15+/m0/s1
Topological polar surface area: 241.0
XLogP: -5.8
The molecule is a member of the class of oxazolidinones that is 3-amino-1,3-oxazolidin-2-one substituted by a morpholin-4-ylmethyl group at position 5. It is the metabolite of furaltadone, a broad-spectrum antibacterial drug which was widely used as an additive in livestock and aquaculture feed. It has a role as a xenobiotic metabolite and a marine xenobiotic metabolite. It is an oxazolidinone and a member of morpholines.
IUPAC name: 3-amino-5-(morpholin-4-ylmethyl)-1,3-oxazolidin-2-one
SMILES: NN1CC(CN2CCOCC2)OC1=O
SELFIES: [N][N][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][O][C][Ring1][N][=O]
InChI: InChI=1S/C8H15N3O3/c9-11-6-7(14-8(11)12)5-10-1-3-13-4-2-10/h7H,1-6,9H2
Topological polar surface area: 68.0
XLogP: -1.1
The molecule is a hydroxybenzoquinone in which all four protons of the benzoquinone structure are substituted by hydroxy groups. A systemic keratolytic, it is normally supplied as its hydrate (CHEBI:137471). It has a role as a keratolytic drug.
IUPAC name: 2,3,5,6-tetrahydroxycyclohexa-2,5-diene-1,4-dione
SMILES: O=C1C(O)=C(O)C(=O)C(O)=C1O
SELFIES: [O][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,11-12H
Topological polar surface area: 115.0
XLogP: -0.6
The molecule is a hydrochloride obtained by combining Methyl violet 2B free base with one equivalent of hydrochloric acid. Used in Gram's stain for the demonstration and primary classification of bacteria as well as to demonstrate amyloid. It has a role as a fluorochrome, a histological dye, an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an antineoplastic agent and a mutagen. It contains a Methyl violet 2B(1+).
IUPAC name: 4-[[4-(dimethylamino)phenyl]-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-N,N-dimethylaniline;hydrochloride
SMILES: CN(C)c1ccc(C(=C2C=CC(=N)C=C2)c2ccc(N(C)C)cc2)cc1.Cl
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][N][=C][C][=C][C][=Branch1][C][=N][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1].[Cl]
InChI: InChI=1S/C23H25N3.ClH/c1-25(2)21-13-7-18(8-14-21)23(17-5-11-20(24)12-6-17)19-9-15-22(16-10-19)26(3)4;/h5-16,24H,1-4H3;1H
Topological polar surface area: 30.3
The molecule is a methoxyisoflavan that is (R)-isoflavan substituted by a methoxy group at position 5, hydroxy groups at positions 7, 2' and 4' and a prenyl group at position 6. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a hydride of a (R)-isoflavan.
IUPAC name: 4-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol
SMILES: COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1ccc(O)cc1O)CO2
SELFIES: [C][O][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][C][=C][Ring1][N][C][C@H1][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][O][Ring1][=C]
InChI: InChI=1S/C21H24O5/c1-12(2)4-6-16-19(24)10-20-17(21(16)25-3)8-13(11-26-20)15-7-5-14(22)9-18(15)23/h4-5,7,9-10,13,22-24H,6,8,11H2,1-3H3/t13-/m0/s1
Topological polar surface area: 79.2
XLogP: 4.5
The molecule is a member of the class of azulenes carrying sulfo, ethyl and isopropyl substituents at positions 1, 3 and 7 respectively. Used (in the form of its sodium salt) for treatment of gastric ulcers. It has a role as an anti-ulcer drug and a thromboxane A2 antagonist. It is an arenesulfonic acid and a member of azulenes. It is a conjugate acid of an egualen(1-).
IUPAC name: 3-ethyl-7-propan-2-ylazulene-1-sulfonic acid
SMILES: CCc1cc(S(=O)(=O)O)c2cc(C(C)C)cccc1-2
SELFIES: [C][C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Ring1][P][Ring1][#Branch2]
InChI: InChI=1S/C15H18O3S/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14/h5-10H,4H2,1-3H3,(H,16,17,18)
Topological polar surface area: 62.8
XLogP: 3.6
The molecule is an aldehyde that is cyclohex-1-ene-1-carbaldehyde substituted by a prop-1-en-2-yl group at position 4. It has a role as a mouse metabolite, a human metabolite and a volatile oil component. It is an olefinic compound and an aldehyde.
IUPAC name: 4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
SMILES: C=C(C)C1CC=C(C=O)CC1
SELFIES: [C][=C][Branch1][C][C][C][C][C][=C][Branch1][Ring1][C][=O][C][C][Ring1][Branch2]
InChI: InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3
Topological polar surface area: 17.1
XLogP: 2.6
The molecule is a polyether antibiotic which affects ion transport and ATPase activity in mitochondria. It is produced by Streptomyces hygroscopicus. It has a role as an antimicrobial agent, an antibacterial agent, a potassium ionophore and a bacterial metabolite.
IUPAC name: (2R)-2-[(2R,3S,6R)-6-[[(2S,4R,5R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoic acid
SMILES: CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@H]([C@@H](C)C(=O)O)O2)O[C@]2(O[C@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)[C@@H]1C
SELFIES: [C][O][C@@H1][C][C@@H1][Branch2][Ring1][Branch2][C][C@H1][C][C][C@H1][Branch1][C][C][C@H1][Branch1][#Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][O][Ring1][N][O][C@][Branch2][Branch1][O][O][C@][Branch1][C][C][Branch2][Ring2][=N][C@H1][C][C][C@@][Branch1][C][C][Branch2][Ring1][#C][C@@H1][O][C@@H1][Branch2][Ring1][Ring2][C@H1][O][C@@][Branch1][C][O][Branch1][Ring1][C][O][C@H1][Branch1][C][C][C][C@@H1][Ring1][#Branch2][C][C][C@@H1][Ring1][S][C][O][Ring2][Ring1][#Branch1][C][C@H1][Ring2][Ring1][=N][C][C@@H1][Ring2][Ring2][S][C]
InChI: InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1
Topological polar surface area: 142.0
XLogP: 5.5
The molecule is a member of the class of xanthones that is 1,2-dihydro-9H-xanthen-9-one substituted by a carboxy group at position 1R, hydroxy groups at positions 2R and 8, and a methyl group at position 3. It has been isolated from the fungus Paecilomyces variotti. It has a role as a fungal metabolite. It is a monocarboxylic acid, a member of phenols, a secondary alcohol and a member of xanthones.
IUPAC name: (1R,2R)-2,8-dihydroxy-3-methyl-9-oxo-1,2-dihydroxanthene-1-carboxylic acid
SMILES: CC1=Cc2oc3cccc(O)c3c(=O)c2[C@@H](C(=O)O)[C@H]1O
SELFIES: [C][C][=C][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C15H12O6/c1-6-5-9-11(12(13(6)17)15(19)20)14(18)10-7(16)3-2-4-8(10)21-9/h2-5,12-13,16-17H,1H3,(H,19,20)/t12-,13+/m1/s1
Topological polar surface area: 104.0
XLogP: 1.4
The molecule is a cholanic acid conjugate anion that is the conjugate base of 7-oxoglycolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a 7-oxoglycolithocholic acid.
IUPAC name: 2-[[(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
SMILES: C[C@H](CCC([O-])=NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][=C][C][C][C][Branch1][C][O-1][=N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][=Branch1][C][=O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C26H41NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-20,24,28H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16+,17-,18-,19+,20+,24+,25+,26-/m1/s1
Topological polar surface area: 107.0
XLogP: 4.6
The molecule is the (R)-enantiomer of 2-(4-chloro-2-methylphenoxy)propanoic acid; the active stereoisomer of the racemic herbicide mecoprop. It has a role as a phenoxy herbicide. It is a conjugate acid of a (R)-2-(4-chloro-2-methylphenoxy)propanoate. It is an enantiomer of a (S)-mecoprop.
IUPAC name: (2R)-2-(4-chloro-2-methylphenoxy)propanoic acid
SMILES: Cc1cc(Cl)ccc1O[C@H](C)C(=O)O
SELFIES: [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m1/s1
Topological polar surface area: 46.5
XLogP: 3.1
The molecule is a benzyl ester obtained by the formal condensation of the carboxy group of 2-methylacetoacetic acid with the hydroxy group of benzyl alcohol. It is a fatty acid ester, a beta-ketoester, a methyl ketone and a benzyl ester. It derives from a 2-methylacetoacetic acid.
IUPAC name: benzyl 2-methyl-3-oxobutanoate
SMILES: CC(=O)C(C)C(=O)OCc1ccccc1
SELFIES: [C][C][=Branch1][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
Topological polar surface area: 43.4
XLogP: 2.0
The molecule is a macrocycle that is oxyacanthan that is substituted by methoxy groups at positions 6, 6', and 7, methyl groups at positions 2 and 2', and a hydroxy group at the 12' position. It is a macrocycle, a member of isoquinolines, a tertiary amino compound, a member of phenols and a bisbenzylisoquinoline alkaloid. It derives from a hydride of an oxyacanthan.
IUPAC name: (1R,14S)-20,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-6-ol
SMILES: COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]3N(C)CC2)N(C)CC4
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][#Branch2][C@H1][Branch2][Ring2][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C][C@H1][Ring2][Ring1][S][N][Branch1][C][C][C][C][Ring2][Ring2][Branch1][N][Branch1][C][C][C][C][Ring2][Ring1][N]
InChI: InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1
Topological polar surface area: 72.9
XLogP: 6.3
The molecule is a hydroxy fatty acid anion that is the conjugate base of 6-hydroxy-3,7-dimethyloctanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It derives from an octanoate. It is a conjugate base of a 6-hydroxy-3,7-dimethyloctanoic acid.
IUPAC name: 6-hydroxy-3,7-dimethyloctanoate
SMILES: CC(CCC(O)C(C)C)CC(=O)[O-]
SELFIES: [C][C][Branch1][N][C][C][C][Branch1][C][O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/p-1
Topological polar surface area: 60.4
XLogP: 2.6
The molecule is an oxopurine that is guanine substituted by a (2-hydroxyethoxy)methyl substituent at position 9. Used in the treatment of viral infections. It has a role as an antiviral drug and an antimetabolite. It is an oxopurine and a member of 2-aminopurines. It derives from a guanine.
IUPAC name: 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one
SMILES: N=c1nc(O)c2ncn(COCCO)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch1][=Branch1][C][O][C][C][O][C][=Ring1][#Branch2][NH1][Ring1][#C]
InChI: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)
Topological polar surface area: 115.0
XLogP: -1.9
The molecule is a tripeptide composed of L-alanine, glycine, L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine and a L-serine.
IUPAC name: (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILES: C[C@H](N)C(O)=NCC(O)=N[C@@H](CO)C(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H15N3O5/c1-4(9)7(14)10-2-6(13)11-5(3-12)8(15)16/h4-5,12H,2-3,9H2,1H3,(H,10,14)(H,11,13)(H,15,16)/t4-,5-/m0/s1
Topological polar surface area: 142.0
XLogP: -5.0
The molecule is a dimethylxanthine having the two methyl groups located at positions 1 and 7. It is a metabolite of caffeine and theobromine in animals. It has a role as a central nervous system stimulant, a human xenobiotic metabolite, a human blood serum metabolite and a mouse metabolite.
IUPAC name: 1,7-dimethyl-3H-purine-2,6-dione
SMILES: Cn1c(O)nc2ncn(C)c2c1=O
SELFIES: [C][N][C][Branch1][C][O][=N][C][N][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][O][=O]
InChI: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
Topological polar surface area: 67.2
XLogP: -0.2
The molecule is a triterpenoid that is ethane in which each carbon has been substituted by a (4aS,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl group. It has a role as a plant metabolite. It is a triterpenoid, a secondary alcohol, an olefinic compound and a diol.
IUPAC name: (2S,4aS,8aR)-5-[2-[(4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-ol
SMILES: CC1=C(CCC2=C(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC1
SELFIES: [C][C][=C][Branch2][Ring1][=C][C][C][C][=C][Branch1][C][C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][=C][Ring1][=Branch2][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][Ring2][Ring1][#C]
InChI: InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h23-26,31-32H,9-18H2,1-8H3/t23-,24-,25-,26-,29+,30+/m0/s1
Topological polar surface area: 40.5
XLogP: 6.4
The molecule is a trihydroxyflavone with the hydroxy groups at positions C-5, -7 and -8. It has a role as an antioxidant and a metabolite.
IUPAC name: 5,7,8-trihydroxy-2-phenylchromen-4-one
SMILES: O=c1cc(-c2ccccc2)oc2c(O)c(O)cc(O)c12
SELFIES: [O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring1][=Branch2]
InChI: InChI=1S/C15H10O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-7,16,18-19H
Topological polar surface area: 87.0
XLogP: 2.7
The molecule is a steroid glucosiduronic acid that is 2-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 2. It is a beta-D-glucosiduronic acid, a 17-oxo steroid, a steroid glucosiduronic acid and a 3-hydroxy steroid. It derives from a 2-hydroxyestrone. It is a conjugate acid of a 2-hydroxyestrone 2-O-(beta-D-glucuronide)(1-).
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl]oxy]oxane-2-carboxylic acid
SMILES: C[C@]12CC[C@@H]3c4cc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][=C][Branch1][C][O][C][=C][Ring2][Ring1][Ring2][C][C][C@H1][Ring2][Ring1][Branch2][C@@H1][Ring2][Ring1][N][C][C][C][Ring2][Ring1][#C][=O]
InChI: InChI=1S/C24H30O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-15(25)16(9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,18-21,23,25,27-29H,2-7H2,1H3,(H,30,31)/t11-,12+,14-,18-,19-,20+,21-,23+,24-/m0/s1
Topological polar surface area: 154.0
XLogP: 1.2
The molecule is a beta-D-glucoside with 2-(2,4,5-trihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 6. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a carboxylic ester, a member of catechols, a monosaccharide derivative and a phenylethanoid.
IUPAC name: [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(2,4,5-trihydroxyphenyl)ethoxy]oxan-3-yl] 2-(3,4-dihydroxyphenyl)acetate
SMILES: O=C(Cc1ccc(O)c(O)c1)O[C@H]1[C@H](OCCc2cc(O)c(O)cc2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C@H1][C@H1][Branch2][Ring1][Ring1][O][C][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C22H26O12/c23-9-17-19(30)20(31)21(34-18(29)6-10-1-2-12(24)14(26)5-10)22(33-17)32-4-3-11-7-15(27)16(28)8-13(11)25/h1-2,5,7-8,17,19-28,30-31H,3-4,6,9H2/t17-,19-,20+,21-,22-/m1/s1
Topological polar surface area: 207.0
XLogP: 0.3
The molecule is a 2,3-diacyl-sn-glycerol that has oleoyl and stearoyl as the 2- and 3-acyl groups respectively. It is a 2,3-diacyl-sn-glycerol and a 1-stearoyl-2-oleoylglycerol. It is an enantiomer of a 1-octadecanoyl-2-[(9Z)-octadecenoyl]-sn-glycerol.
IUPAC name: [(2R)-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37,40H,3-17,19,21-36H2,1-2H3/b20-18-/t37-/m1/s1
Topological polar surface area: 72.8
XLogP: 15.3
The molecule is a mycolate ester formed by esterification of (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid with the 6-OH of D-glucose. It has a role as an antigen. It derives from a D-glucopyranose and a (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid.
IUPAC name: [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl]hexacosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][Ring1][O][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C91H178O9/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-30-34-38-45-51-57-63-69-75-83(90(96)99-79-86-87(93)88(94)89(95)91(97)100-86)84(92)76-70-64-58-52-46-41-40-44-50-56-62-68-74-82-78-81(82)73-67-61-55-49-43-37-33-29-28-31-35-39-47-53-59-65-71-77-85(98-4)80(3)72-66-60-54-48-42-36-32-22-20-18-16-14-12-10-8-6-2/h80-89,91-95,97H,5-79H2,1-4H3/t80?,81?,82?,83-,84-,85?,86-,87-,88+,89-,91-/m1/s1
Topological polar surface area: 146.0
XLogP: 37.8
The molecule is a hydrochloride obtained by combining phenazopyridine with one equivalent of hydrochloric acid. A local anesthetic that has topical analgesic effect on mucosa lining of the urinary tract. Its use is limited by problems with toxicity (primarily blood disorders) and potential carcinogenicity. It has a role as a carcinogenic agent, a local anaesthetic and a non-narcotic analgesic. It contains a phenazopyridine(1+).
IUPAC name: 3-phenyldiazenylpyridine-2,6-diamine;hydrochloride
SMILES: Cl.N=c1ccc(N=Nc2ccccc2)c(N)[nH]1
SELFIES: [Cl].[N][=C][C][=C][C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][N][NH1][Ring1][#C]
InChI: InChI=1S/C11H11N5.ClH/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8;/h1-7H,(H4,12,13,14);1H
Topological polar surface area: 89.6
The molecule is an optically active form of tyrosinate having L-configuration. It has a role as a fundamental metabolite. It is a tyrosinate(1-) and a L-alpha-amino acid anion. It is a conjugate base of a L-tyrosine and a L-tyrosine zwitterion. It is a conjugate acid of a L-tyrosinate(2-). It is an enantiomer of a D-tyrosinate(1-).
IUPAC name: (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
SMILES: N[C@@H](Cc1ccc([O-])cc1)C(=O)O
SELFIES: [N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1/t8-/m0/s1
Topological polar surface area: 86.4
XLogP: -1.6
The molecule is a methyluridine having a single methyl substituent at the 5-position on the uracil ring. It has a role as a human metabolite, an Escherichia coli metabolite and an antigen.
IUPAC name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILES: Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Branch1][C][=O][N][=C][Ring1][S][O]
InChI: InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
Topological polar surface area: 119.0
XLogP: -1.6