introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organobromine compound that is 2-bromobenzene-1,3-diol substituted at position 5 by a (2Z)-4-(4-bromo-2-hydroxy-5-methoxyphenyl)but-2-en-1-yl group. It is isolated from the Red Sea alga Colpomenia sinuosa and exhibits cytotoxicity towards P388, A549, HT-29 and CV-1 tumor cells. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, an organobromine compound and an aromatic ether.
IUPAC name: 2-bromo-5-[(Z)-4-(4-bromo-2-hydroxy-5-methoxyphenyl)but-2-enyl]benzene-1,3-diol
SMILES: COc1cc(C/C=C\Cc2cc(O)c(Br)c(O)c2)c(O)cc1Br
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=Branch1][C][/C][=C][\C][C][=C][C][Branch1][C][O][=C][Branch1][C][Br][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Branch1][C][O][C][=C][Ring2][Ring1][Ring2][Br]
InChI: InChI=1S/C17H16Br2O4/c1-23-16-8-11(13(20)9-12(16)18)5-3-2-4-10-6-14(21)17(19)15(22)7-10/h2-3,6-9,20-22H,4-5H2,1H3/b3-2-
Topological polar surface area: 69.9
XLogP: 5.1
The molecule is a trimethoxyflavone that is flavone substituted by hydroxy groups at C-5 and C-7 and methoxy groups at C-6, C-3' and C-4' respectively. Isolated from Citrus reticulata and Salvia tomentosa, it exhibits anti-inflammatory, anti-ulcer and antineoplastic activities. It has a role as an anti-ulcer drug, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antineoplastic agent, an anti-inflammatory agent and a metabolite. It is a trimethoxyflavone and a dihydroxyflavone.
IUPAC name: 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one
SMILES: COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][O][Ring1][#C][C][=C][Ring2][Ring1][Branch1][O][C]
InChI: InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3
Topological polar surface area: 94.4
XLogP: 2.9
The molecule is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of crocetin. The major species at pH 7.3. It is a conjugate base of a crocetin.
IUPAC name: (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
SMILES: CC(/C=C/C=C(\C)C(=O)[O-])=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)[O-]
SELFIES: [C][C][Branch1][=N][/C][=C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O-1][=C][\C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][/C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/p-2/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+
Topological polar surface area: 80.3
XLogP: 6.7
The molecule is a dipeptide that consists of beta-alanyl-L-glutamine amide bearing a 2-carboxy-4,6-dinitrophenyl (DNCP) substituent at the amino terminus while the amides at the carboxy terminus and side-chain are substituted by beta-D-glucopyranos-2-yl groups. It is a dipeptide, a C-nitro compound, a N-acyl-beta-D-glucosamine and a member of benzoic acids.
IUPAC name: 2-[[3-[[(2S)-1,5-dioxo-1,5-bis[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentan-2-yl]amino]-3-oxopropyl]amino]-3,5-dinitrobenzoic acid
SMILES: O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NCCC(O)=N[C@@H](CCC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][N][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][O][C][C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][#Branch2][O][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C27H38N6O19/c34-7-13-20(38)22(40)18(26(45)51-13)30-15(36)2-1-11(24(42)31-19-23(41)21(39)14(8-35)52-27(19)46)29-16(37)3-4-28-17-10(25(43)44)5-9(32(47)48)6-12(17)33(49)50/h5-6,11,13-14,18-23,26-28,34-35,38-41,45-46H,1-4,7-8H2,(H,29,37)(H,30,36)(H,31,42)(H,43,44)/t11-,13+,14+,18+,19+,20+,21+,22+,23+,26+,27+/m0/s1
Topological polar surface area: 409.0
XLogP: -4.4
The molecule is a CDP-diacylglycerol in which both of the phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It has a role as a Mycoplasma genitalium metabolite. It derives from a hexadecanoic acid. It is a conjugate acid of a CDP-dipalmitoyl-sn-glycerol(2-).
IUPAC name: [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][=N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C44H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h31-32,36-37,41-43,50-51H,3-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/t36-,37-,41-,42-,43-/m1/s1
Topological polar surface area: 263.0
XLogP: 9.7
The molecule is a member of the class of anthracenones that is anthracen-1(4H)-one substituted by a methyl group at position 6 and by hydroxy groups at positions 3, 8, 9 and 10, respectively. It is an anthracenone and a member of phenols.
IUPAC name: 4,5,9,10-tetrahydroxy-7-methyl-1H-anthracen-2-one
SMILES: Cc1cc(O)c2c(O)c3c(c(O)c2c1)CC(=O)C=C3O
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][C][=Branch1][O][=C][Branch1][C][O][C][Ring1][Branch2][=C][Ring1][=N][C][C][=Branch1][C][=O][C][=C][Ring1][O][O]
InChI: InChI=1S/C15H12O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-3,5,17-20H,4H2,1H3
Topological polar surface area: 98.0
XLogP: 2.3
The molecule is an organosilicon compound that is propionic acid substituted at position 3 by a trimethylsilyl group. It is used as internal reference in the NMR spectrum nuclear magnetic resonance for aqueous solvents (e.g. D2O). It is an organosilicon compound and a monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 3-(trimethylsilyl)propionate.
IUPAC name: 3-trimethylsilylpropanoic acid
SMILES: C[Si](C)(C)CCC(=O)O
SELFIES: [C][Si][Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14O2Si/c1-9(2,3)5-4-6(7)8/h4-5H2,1-3H3,(H,7,8)
Topological polar surface area: 37.3
The molecule is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and a glycosmisic acid. It derives from a ferulic acid. It is a conjugate acid of an ent-glycosmisate. It is an enantiomer of a (2R,3S)-glycosmisic acid.
IUPAC name: (E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
SMILES: COc1cc([C@H]2Oc3c(OC)cc(/C=C/C(=O)O)cc3[C@@H]2CO)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=N][C@H1][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][C][=C][Ring1][=N][C@@H1][Ring1][S][C][O][=C][C][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+/t14-,19+/m0/s1
Topological polar surface area: 105.0
XLogP: 2.1
The molecule is an iridoid monoterpenoid with formula C17H26O10 that is isolated from several plant species and exhibits neuroprotective and anti-inflammatory properties. It has a role as a plant metabolite, a neuroprotective agent, an EC 3.4.23.46 (memapsin 2) inhibitor, an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an anti-inflammatory agent and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a cyclopentapyran, a beta-D-glucoside, an enoate ester, a monosaccharide derivative, an iridoid monoterpenoid, a methyl ester and a secondary alcohol.
IUPAC name: methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][#Branch1][Ring1][#Branch1]
InChI: InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1
Topological polar surface area: 155.0
XLogP: -1.4
The molecule is a member of the class of benzamides that is a carboxamide resulting from the formal condensation of the carboxy group of 4-(cis-3,5-dimethylpiperazin-1-yl)benzoic acid with the amino substituent of 5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-amine. It is an inhibitor of the fibroblast growth factor receptor (FGFR). It has a role as a fibroblast growth factor receptor antagonist. It is a member of pyrazoles, a N-arylpiperazine and a member of benzamides.
IUPAC name: N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide
SMILES: COc1cc(CCc2cc(N=C(O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1
SELFIES: [C][O][C][=C][C][Branch2][Ring2][O][C][C][C][=C][C][Branch2][Ring1][=C][N][=C][Branch1][C][O][C][=C][C][=C][Branch1][#C][N][C][C@@H1][Branch1][C][C][N][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][=C][=N][NH1][Ring2][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S]
InChI: InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+
Topological polar surface area: 91.5
XLogP: 3.9
The molecule is an (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (S)-3-hydroxydodecanedioic acid. It is a conjugate acid of a (S)-3-hydroxydodecanedioyl-CoA(5-).
IUPAC name: (10S)-12-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-10-hydroxy-12-oxododecanoic acid
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C[C@@H](O)CCCCCCCCC(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C33H56N7O20P3S/c1-33(2,28(47)31(48)36-12-11-22(42)35-13-14-64-24(45)15-20(41)9-7-5-3-4-6-8-10-23(43)44)17-57-63(54,55)60-62(52,53)56-16-21-27(59-61(49,50)51)26(46)32(58-21)40-19-39-25-29(34)37-18-38-30(25)40/h18-21,26-28,32,41,46-47H,3-17H2,1-2H3,(H,35,42)(H,36,48)(H,43,44)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/t20-,21+,26+,27+,28-,32+/m0/s1
Topological polar surface area: 447.0
XLogP: -3.6
The molecule is an inorganic anion that is a linear coordination complex of gold(I) bound to two thiosulfate ligands. It is a gold coordination entity, an inorganic anion and a trivalent inorganic anion.
SMILES: O=S(O)(O)=S.O=S([O-])([O-])=S.[Au]
SELFIES: [O][=S][Branch1][C][O][Branch1][C][O][=S].[O][=S][Branch1][C][O-1][Branch1][C][O-1][=S].[Au]
InChI: InChI=1S/Au.2H2O3S2/c;2*1-5(2,3)4/h;2*(H2,1,2,3,4)/p-2
Topological polar surface area: 128.0
The molecule is the hydrochloride salt of doxapram. A central and respiratory stimulant with a brief duration of action, both doxapram hydrochloride and its hydrate are used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It contains a doxapram.
IUPAC name: 1-ethyl-4-(2-morpholin-4-ium-4-ylethyl)-3,3-diphenylpyrrolidin-2-one;chloride
SMILES: CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl
SELFIES: [C][C][N][C][C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=O].[Cl]
InChI: InChI=1S/C24H30N2O2.ClH/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21;/h3-12,22H,2,13-19H2,1H3;1H
Topological polar surface area: 34.0
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (5R)-5-hydroxyhexanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematodes Caenorhabditis elegans and Pristionchus pacificus. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (5R)-5-hydroxyhexanoic acid. It is a conjugate acid of an ascr#12(1-).
IUPAC name: (5R)-5-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexanoic acid
SMILES: C[C@H](CCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C12H22O6/c1-7(4-3-5-11(15)16)17-12-10(14)6-9(13)8(2)18-12/h7-10,12-14H,3-6H2,1-2H3,(H,15,16)/t7-,8+,9-,10-,12-/m1/s1
Topological polar surface area: 96.2
XLogP: 0.1
The molecule is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units of heparan sulfate alpha-D-glucosaminide 3-sulfate; major species at pH 7.3. It is a carbohydrate acid derivative anion, an organic sulfamate oxoanion and an ionic polymer. It is a conjugate base of a heparan sulfate alpha-D-glucosaminide 3-sulfate.
IUPAC name: (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-azaniumyl-5-hydroxy-6-(hydroxymethyl)-4-sulfonatooxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate
SMILES: N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]3[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](O)O[C@@H]3COS(=O)(=O)[O-])O[C@H]2C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1OS(=O)(=O)[O-]
SELFIES: [N][C@H1][C@@H1][Branch2][=Branch1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch2][Ring2][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=N][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C@H1][Ring2][Ring1][S][C][=Branch1][C][=O][O-1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=N][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H32N2O27S4/c19-5-11(46-50(34,35)36)7(22)3(1-21)42-17(5)44-12-9(24)13(47-51(37,38)39)18(45-14(12)15(25)26)43-10-4(2-40-49(31,32)33)41-16(27)6(8(10)23)20-48(28,29)30/h3-14,16-18,20-24,27H,1-2,19H2,(H,25,26)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/p-4/t3-,4-,5-,6-,7-,8-,9+,10-,11-,12+,13-,14-,16+,17-,18-/m1/s1
Topological polar surface area: 517.0
XLogP: -10.7
The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyoctacosanoic acid [(R)-3-hydroxymontanic acid]. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from an octacosanoic acid. It is a conjugate acid of a (R)-3-hydroxyoctacosanoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3R)-3-hydroxyoctacosanethioate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
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][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C49H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h35-38,42-44,48,57,60-61H,4-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/t37-,38-,42-,43-,44+,48-/m1/s1
Topological polar surface area: 409.0
XLogP: 6.8
The molecule is a triterpenoid that is the 3-ethyl ester of lansic acid. It has been isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite and an antibacterial agent. It is a triterpenoid, an ethyl ester and a dicarboxylic acid monoester. It derives from a lansic acid.
IUPAC name: 3-[(1S,2S,6S)-2-[2-[(1S,2S,3S)-2-(3-ethoxy-3-oxopropyl)-2-methyl-6-methylidene-3-prop-1-en-2-ylcyclohexyl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid
SMILES: C=C(C)[C@@H]1CCC(=C)[C@H](CC[C@H]2C(C)=CC[C@@H](C(=C)C)[C@]2(C)CCC(=O)O)[C@@]1(C)CCC(=O)OCC
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C][=Branch1][C][=C][C@H1][Branch2][Ring1][#C][C][C][C@H1][C][Branch1][C][C][=C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=C][C][C@][Ring1][#Branch2][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C@@][Ring2][Ring1][=Branch2][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C]
InChI: InChI=1S/C32H50O4/c1-10-36-30(35)18-20-32(9)26(22(4)5)14-12-24(7)28(32)16-15-27-23(6)11-13-25(21(2)3)31(27,8)19-17-29(33)34/h11,25-28H,2,4,7,10,12-20H2,1,3,5-6,8-9H3,(H,33,34)/t25-,26-,27-,28-,31-,32-/m0/s1
Topological polar surface area: 63.6
XLogP: 8.0
The molecule is a pyranone that is 2H-pyran-2-one in which the hydrogens at positions 4 and 6 are substituted by hydroxy and 2-oxoheptyl groups respectively. It has a role as a metabolite. It is a polyketide and a member of 2-pyranones.
IUPAC name: 4-hydroxy-6-(2-oxoheptyl)pyran-2-one
SMILES: CCCCCC(=O)Cc1cc(O)cc(=O)o1
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][O][Ring1][Branch2]
InChI: InChI=1S/C12H16O4/c1-2-3-4-5-9(13)6-11-7-10(14)8-12(15)16-11/h7-8,14H,2-6H2,1H3
Topological polar surface area: 63.6
XLogP: 1.7
The molecule is a pimarane diterpenoid resulting from the oxidation of primary alcohol group of 9beta-pimara-7,15-dien-19-ol to the corresponding aldehyde. It is an aldehyde and a pimarane diterpenoid.
IUPAC name: (1S,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde
SMILES: C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@]3(C)C=O)C1
SELFIES: [C][=C][C@][Branch1][C][C][C][C][C@@H1][C][=Branch2][Ring1][Branch1][=C][C][C@@H1][C@][Ring1][=Branch1][Branch1][C][C][C][C][C][C@][Ring1][#Branch1][Branch1][C][C][C][=O][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,14,16-17H,1,6,8-13H2,2-4H3/t16-,17+,18-,19-,20-/m1/s1
Topological polar surface area: 17.1
XLogP: 5.2
The molecule is a benzodioxine that is idazoxan substituted at position 2 by a methoxy group. It has a role as an alpha-adrenergic antagonist. It is a benzodioxine, a cyclic ketal and a member of imidazolines. It derives from an idazoxan.
IUPAC name: 2-(3-methoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole
SMILES: COC1(C2=NCCN2)COc2ccccc2O1
SELFIES: [C][O][C][Branch1][Branch2][C][=N][C][C][N][Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C]
InChI: InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)
Topological polar surface area: 52.1
XLogP: 0.5
The molecule is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-tetradecanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-tetradecanoyl-4'-phosphopantetheine.
IUPAC name: [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-tetradecanoylsulfanylethylamino)propyl]amino]butyl] phosphate
SMILES: CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C25H49N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29)37-19-18-26-21(28)16-17-27-24(31)23(30)25(2,3)20-35-36(32,33)34/h23,30H,4-20H2,1-3H3,(H,26,28)(H,27,31)(H2,32,33,34)/p-2/t23-/m0/s1
Topological polar surface area: 193.0
XLogP: 4.1
The molecule is an optically active form of allantoin having (S)-(+)-configuration. It has a role as a mouse metabolite. It is an enantiomer of a (R)-(-)-allantoin.
IUPAC name: [(4S)-2,5-dioxoimidazolidin-4-yl]urea
SMILES: N=C(O)N[C@H]1N=C(O)N=C1O
SELFIES: [N][=C][Branch1][C][O][N][C@H1][N][=C][Branch1][C][O][N][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1
Topological polar surface area: 113.0
XLogP: -2.2
The molecule is the zwitterionic form of loracarbef. It is a carbacephem and a zwitterion. It is a tautomer of a loracarbef.
IUPAC name: (6R,7S)-7-[[(2R)-2-azaniumyl-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: N[C@@H](C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1
SELFIES: [N][C@@H1][Branch2][Ring1][#C][C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][C][C@H1][Ring1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12+/m1/s1
Topological polar surface area: 117.0
XLogP: -1.1
The molecule is a quaternary ammonium ion and a member of phenanthridines. It has a role as an intercalator and a fluorochrome.
IUPAC name: 3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium
SMILES: CC[N+](C)(CC)CCCn1c2cc(=N)ccc-2c2ccc([NH3+])cc2c1-c1ccccc1
SELFIES: [C][C][N+1][Branch1][C][C][Branch1][Ring1][C][C][C][C][C][N][C][=C][C][=Branch1][C][=N][C][=C][C][Ring1][#Branch1][=C][C][=C][C][Branch1][C][NH3+1][=C][C][Ring1][#Branch1][=C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1
Topological polar surface area: 55.9
XLogP: 4.9