introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a pentacyclic triterpenoid obtained by the formal condensation of 2,2-dimethylsuccinic acid with the 3-hydroxy group of betulinic acid. It is isolated from the Chinese herb Syzygium claviflorum. The first in the class of HIV-1 maturation inhibitors to be studied in humans, bevirimat was identified as a potent HIV drug candidate and several clinical trials were conducted, but development into a new drug was plagued by numerous resistance-related problems. It has a role as a metabolite and a HIV-1 maturation inhibitor. It is a pentacyclic triterpenoid, a dicarboxylic acid monoester and a monocarboxylic acid. It derives from a betulinic acid.
IUPAC name: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C@H1][Branch2][Branch1][Branch1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][N][C][C@@H1][Ring2][Ring2][#Branch1][Ring2][Ring2][Ring2]
InChI: InChI=1S/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1
Topological polar surface area: 101.0
XLogP: 9.1
The molecule is a carboxylic ester obtained by the formal condensation of 2-hydroxy-3-(3-hydroxy-2,2-dimethylpropyl)naphthalene-1,4-dione with 1,3-benzodioxole-5-carboxylic acid. Isolated from Rhinacanthus nasutus, it exhibits antiviral activity. It has a role as a metabolite, an antiviral agent and an anti-allergic agent. It is a carboxylic ester, a member of benzodioxoles, an enol and a hydroxy-1,4-naphthoquinone.
IUPAC name: [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,3-benzodioxole-5-carboxylate
SMILES: CC(C)(COC(=O)c1ccc2c(c1)OCO2)CC1=C(O)c2ccccc2C(=O)C1=O
SELFIES: [C][C][Branch1][C][C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][N][=O]
InChI: InChI=1S/C23H20O7/c1-23(2,11-28-22(27)13-7-8-17-18(9-13)30-12-29-17)10-16-19(24)14-5-3-4-6-15(14)20(25)21(16)26/h3-9,24H,10-12H2,1-2H3
Topological polar surface area: 99.1
XLogP: 3.7
The molecule is a UDP-L-rhamnose(2-) in which the rhamnose portion has beta-configuration at its anomeric centre; the major form of UDP-beta-L-rhamnose at pH 7.3.
IUPAC name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate
SMILES: C[C@@H]1O[C@H](OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O-1][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][P][O]
InChI: InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+,14+/m0/s1
Topological polar surface area: 277.0
XLogP: -6.0
The molecule is an extended flavonoid that is 2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one which is substituted by a p-methoxyphenyl group at the 2-pro-S position, a methoxy group at position 5, and two methyl groups at position 8. It has a role as a plant metabolite. It is an extended flavonoid, an aromatic ether, an organic heterotricyclic compound, an aromatic ketone, a polyketide and a member of flavanones.
IUPAC name: (2S)-5-methoxy-2-(4-methoxyphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one
SMILES: COc1ccc([C@@H]2CC(=O)c3c(OC)cc4c(c3O2)C=CC(C)(C)O4)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][=Branch1][#Branch1][=C][Ring1][Branch2][O][Ring1][=N][C][=C][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C22H22O5/c1-22(2)10-9-15-18(27-22)12-19(25-4)20-16(23)11-17(26-21(15)20)13-5-7-14(24-3)8-6-13/h5-10,12,17H,11H2,1-4H3/t17-/m0/s1
Topological polar surface area: 54.0
XLogP: 3.8
The molecule is an aspartic acid derivative that is L-aspartic acid in which one of the amine hydrogens is substituted by a 9-beta-D-ribofuranosyl-9H-purin-6-yl group. It has a role as a metabolite. It is a member of adenosines, an amino dicarboxylic acid and a L-aspartic acid derivative. It derives from an adenosine and a succinic acid. It is a conjugate acid of a succinyladenosine anion.
IUPAC name: (2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
SMILES: O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C@H1][Branch2][Ring1][=C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13+/m0/s1
Topological polar surface area: 200.0
XLogP: -0.7
The molecule is a member of the class of bipiperidines that is 1,4'-bipiperidine which is substituted at the 1' and 4' positions by 4-(p-fluorophenyl)-4-oxobutyl and carboxamide groups, respectively. A first generation antipsychotic, its properties are generally similar to those of haloperidol. It has a role as a first generation antipsychotic, a serotonergic antagonist and a dopaminergic antagonist. It is a monocarboxylic acid amide, an aromatic ketone, an organofluorine compound, a member of bipiperidines and a tertiary amino compound. It is a conjugate base of a pipamperone(2+).
IUPAC name: 1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILES: N=C(O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
SELFIES: [N][=C][Branch1][C][O][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)
Topological polar surface area: 66.6
XLogP: 2.0
The molecule is any polyprenylhydroquinone having a polyprenyl moiety at position 2 and a methyl group at position 3.. It has a role as an Escherichia coli metabolite. It is a polyprenylhydroquinone and a naphthohydroquinone.
IUPAC name: 2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-diol
SMILES: CC(C)=CCc1c(C)c(O)c2ccccc2c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][N][O]
InChI: InChI=1S/C16H18O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8,17-18H,9H2,1-3H3
Topological polar surface area: 40.5
XLogP: 4.8
The molecule is an indolyl carbohydrate that is the beta-D-glucoside of 3-hydroxy-1H-indole in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is used to test for the presence of an enzyme, beta-glucosidase, which cleaves the glycosidic bond to give 5-bromo-4-chloro-3-hydroxy-1H-indole, which immediately dimerises to give an intensely blue product. It has a role as a chromogenic compound. It is an indolyl carbohydrate, an organobromine compound, an organochlorine compound, a D-aldohexose derivative and a beta-D-glucoside. It derives from an indoxyl.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C][=C][NH1][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][O][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11-,12+,13-,14-/m1/s1
Topological polar surface area: 115.0
XLogP: 1.2
The molecule is a dimethoxyflavanone that is 5,7-dimethoxyflavanone substituted by a formyl group at position 8. Isolated from the stem bark of Pongamia pinnata, it acts as a an inducer of quinone reductase, a phase II enzyme that protects cells against reactive, toxic and potentially carcinogenic species. It has a role as a metabolite and an antineoplastic agent. It is a dimethoxyflavanone and an aldehyde.
IUPAC name: (2S)-5,7-dimethoxy-4-oxo-2-phenyl-2,3-dihydrochromene-8-carbaldehyde
SMILES: COc1cc(OC)c2c(c1C=O)O[C@H](c1ccccc1)CC2=O
SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][=Branch1][=C][Ring1][Branch2][C][=O][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=O]
InChI: InChI=1S/C18H16O5/c1-21-15-9-16(22-2)17-13(20)8-14(11-6-4-3-5-7-11)23-18(17)12(15)10-19/h3-7,9-10,14H,8H2,1-2H3/t14-/m0/s1
Topological polar surface area: 61.8
XLogP: 2.3
The molecule is an alanine derivative obtained by replacement of one of the methyl hydrogens of alanine by a dimethylamino group. It is an alanine derivative, a leucine derivative, a non-proteinogenic alpha-amino acid and a tertiary amino compound.
IUPAC name: 2-amino-3-(dimethylamino)propanoic acid
SMILES: CN(C)CC(N)C(=O)O
SELFIES: [C][N][Branch1][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H12N2O2/c1-7(2)3-4(6)5(8)9/h4H,3,6H2,1-2H3,(H,8,9)
Topological polar surface area: 66.6
XLogP: -3.3
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,15Z)-tetracosadienoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,15Z)-tetracosadienoyl-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] (2E,15Z)-tetracosa-2,15-dienethioate
SMILES: CCCCCCCC/C=C\CCCCCCCCCCC/C=C/C(=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][=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/C45H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,24-25,32-34,38-40,44,55-56H,4-10,13-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b12-11-,25-24+/t34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 389.0
XLogP: 5.0
The molecule is an organic sulfur anion obtained by deprotonation of the sulfanyl group of (E)-2-(indol-3-yl)-1-thioacetohydroximic acid; major species at pH 7.3. It is a conjugate base of an (E)-2-(indol-3-yl)-1-thioacetohydroximic acid.
IUPAC name: 2-(1H-indol-3-yl)-N-oxidoethanethioamide
SMILES: [O-]N=C(S)CC1=C[NH2+]c2ccccc21
SELFIES: [O-1][N][=C][Branch1][C][S][C][C][=C][NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
InChI: InChI=1S/C10H9N2OS/c13-12-10(14)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H-,12,13,14)/q-1
Topological polar surface area: 83.0
XLogP: 1.2
The molecule is a tripeptide composed of L-leucine, L-alanine and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-serine.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
SMILES: CC(C)C[C@H](N)C(O)=N[C@@H](C)C(O)=N[C@@H](CO)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H23N3O5/c1-6(2)4-8(13)11(18)14-7(3)10(17)15-9(5-16)12(19)20/h6-9,16H,4-5,13H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8-,9-/m0/s1
Topological polar surface area: 142.0
XLogP: -3.7
The molecule is an organotin compound that is triphenylstannane in which the hydrogen attached to tin is replaced by a hydroxy group. A fungicide used to control a variety of infections including blight on potatoes, leaf spot on sugar beet and alternaria blight on carrots. It has a role as an acaricide and an antifungal agrochemical. It is an organotin compound and a member of hydroxides. It derives from a triphenylstannane.
SMILES: O.[Sn].[c]1ccccc1.[c]1ccccc1.[c]1ccccc1
SELFIES: [C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Sn][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1].[O]
InChI: InChI=1S/3C6H5.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H2;
Topological polar surface area: 1.0
The molecule is an organic sodium salt which is the disodium salt of clathsterol disulfonic acid. It is obtained from the extract of a sponge Clathria sp. and acts as an inhibitor of HIV-1 reverse transcriptase (RT). It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is an organic sodium salt and a butyrate ester. It contains a clathsterol(2-).
IUPAC name: disodium;[(2S,3S,8R,9S,10S,13R,14S,15R,16R,17R)-15-acetyloxy-17-[(2S)-3,4-di(butanoyloxy)-5-ethyl-6-methylheptan-2-yl]-16-hydroxy-10,13-dimethyl-2-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
SMILES: CCCC(=O)OC(C(CC)C(C)C)C(OC(=O)CCC)[C@@H](C)[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@H]2[C@@H]3CCC4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@@]21C.[Na+].[Na+]
SELFIES: [C][C][C][C][=Branch1][C][=O][O][C][Branch1][O][C][Branch1][Ring1][C][C][C][Branch1][C][C][C][C][Branch1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C@@H1][Branch1][C][C][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@@][Ring2][Ring1][=Branch2][Ring2][Ring1][P][C].[Na+1].[Na+1]
InChI: InChI=1S/C39H66O15S2.2Na/c1-10-13-30(41)51-35(36(25(12-3)21(4)5)52-31(42)14-11-2)22(6)32-34(43)37(50-23(7)40)33-26-16-15-24-19-28(53-55(44,45)46)29(54-56(47,48)49)20-39(24,9)27(26)17-18-38(32,33)8;;/h21-22,24-29,32-37,43H,10-20H2,1-9H3,(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2/t22-,24?,25?,26+,27-,28-,29-,32-,33+,34+,35?,36?,37+,38+,39-;;/m0../s1
Topological polar surface area: 249.0
The molecule is conjugate acid of N-benzoyl-D-arginine-4-nitroanilide arsing from protonation of the side-chain guanidine function of the arginine residue. It is a conjugate acid of a N-benzoyl-D-arginine-4-nitroanilide.
IUPAC name: [(4R)-4-benzamido-5-(4-nitroanilino)-5-oxopentyl]-(diaminomethylidene)azanium
SMILES: NC(=[NH2+])NCCC[C@@H](N=C(O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
SELFIES: [N][C][=Branch1][C][=NH2+1][N][C][C][C][C@@H1][Branch1][=C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/p+1/t16-/m1/s1
Topological polar surface area: 170.0
XLogP: 1.1
The molecule is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which two hydrogen at position 3 and one hydrogen at position 6 are replaced by benzylidene and isobutyl groups respectively.
IUPAC name: (3Z,6S)-3-benzylidene-6-(2-methylpropyl)piperazine-2,5-dione
SMILES: CC(C)C[C@@H]1N=C(O)/C(=C/c2ccccc2)N=C1O
SELFIES: [C][C][Branch1][C][C][C][C@@H1][N][=C][Branch1][C][O][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=C][O]
InChI: InChI=1S/C15H18N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,16,19)(H,17,18)/b13-9-/t12-/m0/s1
Topological polar surface area: 58.2
XLogP: 2.5
The molecule is the general name for the hydrogen anion H(-), to be used without regard to the hydrogen nuclear mass (either for hydrogen in its natural abundance or where it is not desired to distinguish between the isotopes).
IUPAC name: hydride
SMILES: [H-]
SELFIES: [H-1]
InChI: InChI=1S/H/q-1
Topological polar surface area: 0.0
XLogP: 0.0
The molecule is an indolyl carbohydrate that consists of (3aS,6S,6aR)-3,3a,6-trihydroxy-3-tetrahydrofuro[3,2-b]furan-2-one in which position 3 is substituted by an indol-3-ylmethyl group. Formed from indole-3-carbinol and ascorbic acid in brassica vegetables. It has a role as a metabolite. It derives from a L-ascorbic acid.
IUPAC name: (3S,3aR,6aS)-3,6,6a-trihydroxy-6-(1H-indol-3-ylmethyl)-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
SMILES: O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)C1(O)Cc1c[nH]c2ccccc12
SELFIES: [O][=C][O][C@@H1][C@@H1][Branch1][C][O][C][O][C@][Ring1][=Branch1][Branch1][C][O][C][Ring1][#Branch2][Branch1][C][O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1
Topological polar surface area: 112.0
XLogP: -0.5
The molecule is the methyl ester of leukotriene C4, the esterified acid group being the one forming position 1 of the icosatetraenyl chain. Leukotriene C4 methyl ester is a more lipid-soluble form of leukotriene C4. It is a methyl ester and a leukotriene. It derives from a leukotriene C4.
IUPAC name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(5S,6R,7E,9E,11Z,14Z)-5-hydroxy-1-methoxy-1-oxoicosa-7,9,11,14-tetraen-6-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)OC
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch2][Ring1][P][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C31H49N3O9S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-26(25(35)16-15-18-29(39)43-2)44-22-24(30(40)33-21-28(37)38)34-27(36)20-19-23(32)31(41)42/h7-8,10-14,17,23-26,35H,3-6,9,15-16,18-22,32H2,1-2H3,(H,33,40)(H,34,36)(H,37,38)(H,41,42)/b8-7-,11-10-,13-12+,17-14+/t23-,24-,25-,26+/m0/s1
Topological polar surface area: 231.0
XLogP: 1.0
The molecule is a tertiary amine oxide resulting from the oxidation of the pyrrolidine nitrogen of nicotine. It is a member of pyrrolidine N-oxides and a member of pyridines. It derives from a hydride of a nicotine.
IUPAC name: 3-(1-methyl-1-oxidopyrrolidin-1-ium-2-yl)pyridine
SMILES: C[N+]1([O-])CCCC1c1cccnc1
SELFIES: [C][N+1][Branch1][C][O-1][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
Topological polar surface area: 31.0
XLogP: 0.7
The molecule is a withanolide that is 2,3-dihydrowithaferin A substituted by a hydroxy group at position 19 and a sulfoxy group at position 3. Isolated from Physalis longifolia, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, a 19-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide, a steroid sulfate and an epoxy steroid. It derives from a withaferin A.
IUPAC name: [(1S,2S,5S,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-2-(hydroxymethyl)-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] hydrogen sulfate
SMILES: CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](OS(=O)(=O)O)CC(=O)[C@]6(CO)[C@H]4CC[C@]23C)C1
SELFIES: [C][C][=C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C@@H1][Branch2][Branch1][#Branch2][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C@H1][O][C@][Ring1][Ring1][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@][Ring1][=N][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C][C][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C28H40O11S/c1-13-8-20(37-25(33)16(13)11-29)14(2)17-4-5-18-15-9-23-28(38-23)24(32)21(39-40(34,35)36)10-22(31)27(28,12-30)19(15)6-7-26(17,18)3/h14-15,17-21,23-24,29-30,32H,4-12H2,1-3H3,(H,34,35,36)/t14-,15-,17+,18-,19-,20+,21-,23+,24-,26+,27-,28-/m0/s1
Topological polar surface area: 189.0
XLogP: 1.8
The molecule is a polycyclic alkane that is tetrahedrane in which each of the hydrogens is substituted by a tert-butyl group. It derives from a hydride of a tetrahedrane.
IUPAC name: 1,2,3,4-tetratert-butyltricyclo[1.1.0.02,4]butane
SMILES: CC(C)(C)C12C3(C(C)(C)C)C1(C(C)(C)C)C23C(C)(C)C
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][Ring1][O][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C20H36/c1-13(2,3)17-18(14(4,5)6)19(17,15(7,8)9)20(17,18)16(10,11)12/h1-12H3
Topological polar surface area: 0.0
XLogP: 6.9
The molecule is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-galactopyranose in which the hydroxy groups at positions 3 and 6 have been converted into the corresponding beta-D-galactopyranosyl and 2-acetamido-2-deoxy-beta-D-glucopyransoyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-Galp-(1->3)-beta-D-GalpNAc and a beta-D-GlcpNAc-(1->6)-beta-D-GalpNAc.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R,6R)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][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][Branch1][C][O][C@@H1][Branch2][Ring1][O][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][O][C@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(27)23-11-16(32)13(29)8(3-25)38-21(11)36-5-10-15(31)19(12(20(35)37-10)24-7(2)28)40-22-18(34)17(33)14(30)9(4-26)39-22/h8-22,25-26,29-35H,3-5H2,1-2H3,(H,23,27)(H,24,28)/t8-,9-,10-,11-,12-,13-,14+,15+,16-,17+,18-,19-,20-,21-,22+/m1/s1
Topological polar surface area: 286.0
XLogP: -6.3