introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a carboxylic ester that is the resulting from the formal condensation of the carboxy group of 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid with the hydroxy group of 2-ethoxyethanol. It is an aromatic ether, an organochlorine compound, an organofluorine compound, a member of pyridines and a carboxylic ester. It derives from a 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid and a 2-ethoxyethanol.
IUPAC name: 2-ethoxyethyl 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate
SMILES: CCOCCOC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
SELFIES: [C][C][O][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3
Topological polar surface area: 66.9
XLogP: 4.7
The molecule is an aromatic alcohol that consists of benzene bearing a single hydroxymethyl substituent. It has a role as a solvent, a metabolite, an antioxidant and a fragrance.
IUPAC name: phenylmethanol
SMILES: OCc1ccccc1
SELFIES: [O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
Topological polar surface area: 20.2
XLogP: 1.1
The molecule is a BODIPY dye in which the 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene skeleton is substituted at position 5 by a p-methoxyphenyl group and at position 3 by an 11-[(3beta)-cholest-5-en-3-yloxy]-11-oxoundecyl group. An orange-red BODIPY dye. It is an organic molecular entity, a cholesteryl ester and a BODIPY dye.
IUPAC name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-[2,2-difluoro-12-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]undecanoate
SMILES: C[O+]=C1C=CC(=c2ccc3n2[B-](F)(F)n2c(ccc2CCCCCCCCCCC(=O)O[C@H]2CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C2)C=3)C=C1
SELFIES: [C][O+1][=C][C][=C][C][=Branch2][#Branch1][#C][=C][C][=C][C][N][Ring1][Branch1][B-1][Branch1][C][F][Branch1][C][F][N][C][=Branch2][=Branch1][Branch2][=C][C][=C][Ring1][Branch1][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Ring2][Branch1][Ring1][C][=C][Ring2][Branch1][N]
InChI: InChI=1S/C54H77BF2N2O3/c1-38(2)16-15-17-39(3)48-29-30-49-47-28-22-41-36-46(32-34-53(41,4)50(47)33-35-54(48,49)5)62-52(60)19-14-12-10-8-7-9-11-13-18-42-23-24-43-37-44-25-31-51(59(44)55(56,57)58(42)43)40-20-26-45(61-6)27-21-40/h20-27,31,37-39,46-50H,7-19,28-30,32-36H2,1-6H3/t39-,46+,47+,48-,49+,50+,53+,54-/m1/s1
Topological polar surface area: 43.5
The molecule is an ent-kaurane diterpenoid that is ent-kaur-16-ene substituted by an alpha-hydroxy group at position 1, beta-acetoxy groups at positions 3 and 6a and oxo groups at positions 11 and 15. Isolated from Isodon excisus and Rabdosia inflexa,it acts as an aromatase inhibitor. It has a role as a metabolite and an EC 1.14.14.14 (aromatase) inhibitor. It is an ent-kaurane diterpenoid, an acetate ester, a cyclic ketone, a bridged compound and a secondary alcohol.
IUPAC name: [(1S,4R,6S,8S,9S,10S,11S,13S)-6-acetyloxy-8-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILES: C=C1C(=O)[C@@]23CC(=O)[C@@H]4C(C)(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]4(C)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1C3
SELFIES: [C][=C][C][=Branch1][C][=O][C@@][C][C][=Branch1][C][=O][C@@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@H1][Branch1][C][O][C@@][Ring1][=N][Branch1][C][C][C@@H1][Ring2][Ring1][Ring1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@@H1][Ring2][Ring1][=N][C][Ring2][Ring1][O]
InChI: InChI=1S/C24H32O7/c1-11-14-7-16(30-12(2)25)20-23(6)17(28)8-18(31-13(3)26)22(4,5)19(23)15(27)10-24(20,9-14)21(11)29/h14,16-20,28H,1,7-10H2,2-6H3/t14-,16+,17+,18+,19-,20+,23-,24+/m1/s1
Topological polar surface area: 107.0
XLogP: 1.8
The molecule is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of allocholoyl-CoA; major species at pH 7.3. It is a conjugate base of an allocholoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: C[C@H](CCC(=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-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][=Branch2][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][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-1][O-1][C@H1][C][C][C@H1][C@@H1][C@H1][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@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-4/t23-,24-,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1
Topological polar surface area: 461.0
XLogP: -2.2
The molecule is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl group is substituted by iodo, hydroxy and nitro groups at positions 3, 4 and 5 respectively. It has a role as an antigen. It is an organoiodine compound, a member of 2-nitrophenols and a member of phenylacetic acids. It is a conjugate acid of a (4-hydroxy-5-iodo-3-nitrophenyl)acetate.
IUPAC name: 2-(4-hydroxy-3-iodo-5-nitrophenyl)acetic acid
SMILES: O=C(O)Cc1cc(I)c(O)c([N+](=O)[O-])c1
SELFIES: [O][=C][Branch1][C][O][C][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O]
InChI: InChI=1S/C8H6INO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12)
Topological polar surface area: 103.0
XLogP: 2.1
The molecule is a hydrochloride resulting from the formal reaction of equimolar amounts of Ac-(D)Phe-Pro-boroArg-OH and hydrogen chloride. A thrombin (Factor IIa) inhibitor, thereby acting as an anticoagulant. It has a role as an EC 3.4.21.5 (thrombin) inhibitor and an anticoagulant. It contains an Ac-(D)Phe-Pro-boroArg-OH(1+).
IUPAC name: [(1R)-1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid;hydrochloride
SMILES: CC(O)=N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCNC(=N)N)B(O)O.Cl
SELFIES: [C][C][Branch1][C][O][=N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][B][Branch1][C][O][O].[Cl]
InChI: InChI=1S/C21H33BN6O5.ClH/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24;/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25);1H/t16-,17+,18+;/m1./s1
Topological polar surface area: 183.0
The molecule is a piperidine alkaloid that is a hydroxypiperidine with a hydroxy group at position C-3, a hydroxymethyl group at C-2, and an 8-hydroxydecyl group at C-6. It has a role as a metabolite. It is a hydroxypiperidine and a piperidine alkaloid.
IUPAC name: (2R,3R,6R)-6-(8-hydroxydecyl)-2-(hydroxymethyl)piperidin-3-ol
SMILES: CCC(O)CCCCCCC[C@@H]1CC[C@@H](O)[C@@H](CO)N1
SELFIES: [C][C][C][Branch1][C][O][C][C][C][C][C][C][C][C@@H1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][N][Ring1][=Branch2]
InChI: InChI=1S/C16H33NO3/c1-2-14(19)9-7-5-3-4-6-8-13-10-11-16(20)15(12-18)17-13/h13-20H,2-12H2,1H3/t13-,14?,15-,16-/m1/s1
Topological polar surface area: 72.7
XLogP: 3.0
The molecule is a 1-benzothiophene that is 1-benzothiophene-4,7-diol bearing additional methylthio and 3,7,11,15,19,23-hexamethyltetracosyl substituents at positions 5 and 6 respectively It has a role as a metabolite. It is a member of 1-benzothiophenes, an organic sulfide and a member of hydroquinones.
IUPAC name: 6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-methylsulfanyl-1-benzothiophene-4,7-diol
SMILES: CSc1c(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c(O)c2sccc2c1O
SELFIES: [C][S][C][=C][Branch2][Ring2][O][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][Branch1][C][O][=C][S][C][=C][C][Ring1][Branch1][=C][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C39H68O2S2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-37(41)39-35(26-27-43-39)36(40)38(34)42-8/h26-33,40-41H,9-25H2,1-8H3
Topological polar surface area: 94.0
XLogP: 17.0
The molecule is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a cembrane diterpenoid, a gamma-lactone, an acetate ester, an epoxide, a secondary alcohol and a macrocycle.
IUPAC name: [(1S,2S,4S,5R,7E,9S,11E,14R,15R)-14-acetyloxy-9-hydroxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl] acetate
SMILES: C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(C)=O)C/C(C)=C/C[C@H](O)/C(C)=C/C[C@@H](OC(C)=O)[C@]1(C)O[C@@H]21
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][C@H1][Ring1][=Branch1][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][/C][Branch1][C][C][=C][/C][C@H1][Branch1][C][O][/C][Branch1][C][C][=C][/C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][C][C][O][C@@H1][Ring2][Ring1][O][Ring1][Ring2]
InChI: InChI=1S/C24H32O8/c1-12-7-9-17(27)13(2)8-10-19(30-16(5)26)24(6)22(32-24)21-20(14(3)23(28)31-21)18(11-12)29-15(4)25/h7-8,17-22,27H,3,9-11H2,1-2,4-6H3/b12-7+,13-8+/t17-,18+,19+,20+,21-,22-,24-/m0/s1
Topological polar surface area: 112.0
XLogP: 1.7
The molecule is a tricyclic triterpenoid that is pentalenene in which one of the hydrogens of the allylic methyl group is substituted by a hydroxy group. It is a primary alcohol and a sesquiterpenoid. It derives from a pentalenene.
IUPAC name: [(1R,2R,5R,8S)-2,10,10-trimethyl-6-tricyclo[6.3.0.01,5]undec-6-enyl]methanol
SMILES: C[C@@H]1CC[C@H]2C(CO)=C[C@@H]3CC(C)(C)C[C@@]132
SELFIES: [C][C@@H1][C][C][C@H1][C][Branch1][Ring1][C][O][=C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C@@][Ring1][#C][Ring1][#Branch1][Ring1][N]
InChI: InChI=1S/C15H24O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,10,12-13,16H,4-5,7-9H2,1-3H3/t10-,12-,13+,15-/m1/s1
Topological polar surface area: 20.2
XLogP: 3.4
The molecule is a member of the class of pyrrolidin-2-ones that is N-ethylpyrrolidin-2-one in which both of the hydrogens at the 3 position (adjacent to the carbonyl group) are substituted by phenyl groups, and one of the hydrogens at the 4 position is substituted by a 2-(morpholin-4-yl)ethyl group. A central and respiratory stimulant with a brief duration of action, it is used (generally as the hydrochloride or the hydrochloride hydrate) 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 is a member of morpholines and a member of pyrrolidin-2-ones.
IUPAC name: 1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one
SMILES: CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
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]
InChI: InChI=1S/C24H30N2O2/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
Topological polar surface area: 32.8
XLogP: 3.3
The molecule is an alpha-amino-acid cation that is the conjugate acid of phenylalanine, arising from protonation of the amino group. It is a conjugate acid of a phenylalanine.
IUPAC name: (1-carboxy-2-phenylethyl)azanium
SMILES: [NH3+]C(Cc1ccccc1)C(=O)O
SELFIES: [NH3+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1
Topological polar surface area: 64.9
XLogP: -1.5
The molecule is a 3beta-sterol. It has a role as a mouse metabolite and a human metabolite. It derives from a hydride of a 5alpha-cholestane.
IUPAC name: (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][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][Ring1][Ring1][S][C]
InChI: InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,19-21,23-25,28H,6,8-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1
Topological polar surface area: 20.2
XLogP: 7.8
The molecule is an optically active form of alpha-aminobutyric acid having D-configuration. It is an alpha-aminobutyric acid and a D-alpha-amino acid. It is an enantiomer of a L-alpha-aminobutyric acid.
IUPAC name: (2R)-2-aminobutanoic acid
SMILES: CC[C@@H](N)C(=O)O
SELFIES: [C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
Topological polar surface area: 63.3
XLogP: -2.5
The molecule is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of procyanidin B4. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B4.
IUPAC name: [(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILES: O=C(O[C@H]1[C@H](c2c(O)cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@H](O)C3)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
SELFIES: [O][=C][Branch2][=Branch1][#C][O][C@H1][C@H1][Branch2][Ring2][Branch2][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][Ring1][#C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@@H1][Ring2][Ring1][P][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C37H30O16/c38-16-9-23(44)29-28(10-16)51-34(14-2-4-19(40)22(43)6-14)36(53-37(50)15-7-25(46)32(49)26(47)8-15)31(29)30-24(45)12-20(41)17-11-27(48)33(52-35(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,27,31,33-34,36,38-49H,11H2/t27-,31+,33-,34-,36+/m1/s1
Topological polar surface area: 288.0
XLogP: 3.5
The molecule is a dihydroxybenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2 and 3. It occurs naturally in Phyllanthus acidus and in the aquatic fern Salvinia molesta. It has a role as a human xenobiotic metabolite and a plant metabolite. It derives from a benzoic acid. It is a conjugate acid of a 2,3-dihydroxybenzoate.
IUPAC name: 2,3-dihydroxybenzoic acid
SMILES: O=C(O)c1cccc(O)c1O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
Topological polar surface area: 77.8
XLogP: 1.2
The molecule is conjugate base of N(omega)-phospho-L-arginine having anionic carboxy and phosphate groups and protonated amino and guanidino nitrogens. It is an organophosphate oxoanion and an alpha-amino-acid anion. It is a conjugate base of a N(omega)-phospho-L-arginine.
IUPAC name: (2S)-5-[amino-(phosphonatoamino)methylidene]azaniumyl-2-azaniumylpentanoate
SMILES: N=C(NCCC[C@H](N)C(=O)[O-])NP(=O)(O)O
SELFIES: [N][=C][Branch1][=C][N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1][N][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/p-1/t4-/m0/s1
Topological polar surface area: 183.0
XLogP: -4.9
The molecule is a a galloyl beta-D-glucose compound having a galloyl group at the 6-position. Isolated from the leaves of Sapium sebiferum, it exhibits antihypertensive activity. It has a role as a metabolite and an antihypertensive agent. It is a gallate ester and a galloyl beta-D-glucose.
IUPAC name: [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES: O=C(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
SELFIES: [O][=C][Branch2][Ring1][Branch1][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][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C13H16O10/c14-5-1-4(2-6(15)8(5)16)12(20)22-3-7-9(17)10(18)11(19)13(21)23-7/h1-2,7,9-11,13-19,21H,3H2/t7-,9-,10+,11-,13-/m1/s1
Topological polar surface area: 177.0
XLogP: -2.0
The molecule is a 3-(omega-methylthio)alkylmalic acid in which the 3-alkyl group is specified as 3-(methylthio)propyl. It is a conjugate acid of a 3-(3-methylthio)propylmalate(2-).
IUPAC name: 2-hydroxy-3-(3-methylsulfanylpropyl)butanedioic acid
SMILES: CSCCCC(C(=O)O)C(O)C(=O)O
SELFIES: [C][S][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H14O5S/c1-14-4-2-3-5(7(10)11)6(9)8(12)13/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)
Topological polar surface area: 120.0
XLogP: 0.1
The molecule is a fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
IUPAC name: (4S)-4-[[2-[[(2S,5R)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES: C[C@H](N=C(O)[C@H](CCC(=N)O)N=C(O)CN)C(O)=NCC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=N)O)C(O)=NCC(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCCN)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(=O)O)[C@@H](C)O
SELFIES: [C][C@H1][Branch2][Ring1][#Branch1][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][N][C][C][C@H1][Branch1][Ring1][C][N][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][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C69H109N19O29/c1-33(79-63(109)40(16-20-47(74)92)80-48(93)27-72)59(105)75-28-51(96)83-43(25-35-9-4-3-5-10-35)66(112)85-38(14-13-36(26-71)116-69-58(104)57(103)56(102)45(32-89)117-69)61(107)77-30-49(94)81-41(17-21-53(98)99)64(110)84-39(15-19-46(73)91)62(108)78-31-52(97)88-24-8-12-44(88)67(113)86-37(11-6-7-23-70)60(106)76-29-50(95)82-42(18-22-54(100)101)65(111)87-55(34(2)90)68(114)115/h3-5,9-10,33-34,36-45,55-58,69,89-90,102-104H,6-8,11-32,70-72H2,1-2H3,(H2,73,91)(H2,74,92)(H,75,105)(H,76,106)(H,77,107)(H,78,108)(H,79,109)(H,80,93)(H,81,94)(H,82,95)(H,83,96)(H,84,110)(H,85,112)(H,86,113)(H,87,111)(H,98,99)(H,100,101)(H,114,115)/t33-,34+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45+,55-,56-,57-,58+,69+/m0/s1
Topological polar surface area: 794.0
XLogP: -18.2
The molecule is a aldonolactone phosphate that is L-arabino-1,4-lactone carrying a single phospho substituent at position 5. It is a gamma-lactone and an aldonolactone phosphate. It derives from a L-arabinono-1,4-lactone. It is a conjugate acid of a L-arabino-1,4-lactone-5-phosphate(2-).
IUPAC name: [(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl dihydrogen phosphate
SMILES: O=C1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O
SELFIES: [O][=C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C5H9O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-4,6-7H,1H2,(H2,9,10,11)/t2-,3-,4+/m0/s1
Topological polar surface area: 134.0
XLogP: -3.1
The molecule is a member of the class of 1,2-benzoquinones that is 1,2-benzoquinone in which a hydrogen at para to one of the oxo groups has been replaced by a 2-aminoethyl group. It has a role as a metabolite. It is a primary amino compound and a member of 1,2-benzoquinones. It derives from a 1,2-benzoquinone.
IUPAC name: 4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-dione
SMILES: NCCC1=CC(=O)C(=O)C=C1
SELFIES: [N][C][C][C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][Ring1][Branch2]
InChI: InChI=1S/C8H9NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5H,3-4,9H2
Topological polar surface area: 60.2
XLogP: -0.8