introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is dicarboxylate anion of (3Z)-phycocyanobilin. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a (3Z)-phycoerythrobilin.
IUPAC name: 3-[(2Z,5Z)-2-[[3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(3Z)-3-ethylidene-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate
SMILES: C=CC1=C(C)C(Cc2[nH]c(/C=c3\[nH]/c(=C\C4=NC(=O)C(C)/C4=C/C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)N=C1O
SELFIES: [C][=C][C][=C][Branch1][C][C][C][Branch2][Branch1][O][C][C][NH1][C][Branch2][Ring2][Branch1][/C][=C][\NH1][/C][=Branch1][P][=C][\C][=N][C][=Branch1][C][=O][C][Branch1][C][C][/C][Ring1][#Branch1][=C][/C][C][Branch1][C][C][=C][Ring1][S][C][C][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][S][C][N][=C][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34-35H,2,9-13H2,1,3-6H3,(H,36,43)(H,38,39)(H,40,41)/p-2/b20-7-,25-14-,29-15-
Topological polar surface area: 167.0
XLogP: 3.6
The molecule is a member of bilenes. It derives from a bilene-b. It is a conjugate base of a primary fluorescent chlorophyll catabolite(1-). It is a conjugate acid of a primary fluorescent chlorophyll catabolite(2-).
IUPAC name: 3-[(2Z,3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid
SMILES: C=CC1=C(C)C(CC2=N/C(=C3\c4[nH]c(Cc5[nH]c(C=O)c(C)c5CC)c(C)c4C(=O)[C@@H]3C(=O)OC)[C@@H](CCC(=O)O)[C@@H]2C)N=C1O
SELFIES: [C][=C][C][=C][Branch1][C][C][C][Branch2][=Branch1][Ring2][C][C][=N][/C][=Branch2][Ring2][=C][=C][\C][NH1][C][Branch2][Ring1][C][C][C][NH1][C][Branch1][Ring1][C][=O][=C][Branch1][C][C][C][=Ring1][Branch2][C][C][=C][Branch1][C][C][C][=Ring1][P][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring2][Ring1][C][N][=C][Ring2][Ring2][O][O]
InChI: InChI=1S/C35H40N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,14,17,21,23,30,36,38H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/b31-29-/t17-,21-,23?,30+/m0/s1
Topological polar surface area: 171.0
XLogP: 2.5
The molecule is a bile acid anion that is the conjugate base of allocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an allocholic acid.
IUPAC name: (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]pentanoate
SMILES: C[C@H](CCC(=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][Branch1][Branch2][C][C][C][=Branch1][C][=O][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/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
Topological polar surface area: 101.0
XLogP: 4.2
The molecule is the ethyl ester of alpha-methyl-L-dopa. It has a role as an alpha-adrenergic agonist and an antihypertensive agent. It is a member of amphetamines and an ethyl ester. It derives from an alpha-methyl-L-dopa.
IUPAC name: ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
SMILES: CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1
SELFIES: [C][C][O][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C12H17NO4/c1-3-17-11(16)12(2,13)7-8-4-5-9(14)10(15)6-8/h4-6,14-15H,3,7,13H2,1-2H3/t12-/m0/s1
Topological polar surface area: 92.8
XLogP: 1.0
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and tetradecanoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a tetradecanoate ester. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-2-myristoyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-19-14-12-10-8-6-4-2/h16-17,33H,3-15,18-32H2,1-2H3,(H2,38,39,40)/b17-16-/t33-/m1/s1
Topological polar surface area: 119.0
XLogP: 12.0
The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a butenolide, a triol, an enoate ester and a carbobicyclic compound.
IUPAC name: [(4R,4aR,5S,7R,8S,8aR)-4,5-dihydroxy-4-(hydroxymethyl)-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate
SMILES: C/C=C(\C)C(=O)OC[C@@]12[C@H](CCC[C@]1(O)CO)[C@@](C)(CCC1=CC(=O)OC1)[C@H](C)C[C@@H]2O
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C][C@@][C@H1][Branch1][N][C][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][O][C@@][Branch1][C][C][Branch1][=N][C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C@H1][Branch1][C][C][C][C@@H1][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C25H38O7/c1-5-16(2)22(29)32-15-25-19(7-6-9-24(25,30)14-26)23(4,17(3)11-20(25)27)10-8-18-12-21(28)31-13-18/h5,12,17,19-20,26-27,30H,6-11,13-15H2,1-4H3/b16-5+/t17-,19-,20+,23+,24+,25+/m1/s1
Topological polar surface area: 113.0
XLogP: 2.5
The molecule is a lignan isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite. It is a lignan, a gamma-lactone and a member of benzodioxoles.
IUPAC name: (3S,4S)-3-(1,3-benzodioxole-5-carbonyl)-4-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]oxolan-2-one
SMILES: O=C1OC[C@@H]([C@H](O)c2ccc3c(c2)OCO3)[C@H]1C(=O)c1ccc2c(c1)OCO2
SELFIES: [O][=C][O][C][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C@H1][Ring1][S][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
InChI: InChI=1S/C20H16O8/c21-18(10-1-3-13-15(5-10)27-8-25-13)12-7-24-20(23)17(12)19(22)11-2-4-14-16(6-11)28-9-26-14/h1-6,12,17-18,21H,7-9H2/t12-,17+,18-/m1/s1
Topological polar surface area: 101.0
XLogP: 2.2
The molecule is a berberine alkaloid isolated from Corydalis saxicola. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an organic heterotetracyclic compound and a berberine alkaloid.
IUPAC name: (13aS)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
SMILES: COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(O)c3CN1CC2
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@@H1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][C][N][Ring1][=N][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1
Topological polar surface area: 62.2
XLogP: 2.6
The molecule is a dicarboxylic acid comprising 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene having carboxy groups placed at the 3- and 5-positions. It is a dicarboxylic acid and a bridged compound. It is a conjugate acid of an 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylate.
IUPAC name: 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid
SMILES: O=C(O)C1CC2(C(=O)O)C=CC(O)C(C2)O1
SELFIES: [O][=C][Branch1][C][O][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][C][Branch1][Ring2][C][Ring1][#Branch2][O][Ring1][=N]
InChI: InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)
Topological polar surface area: 104.0
XLogP: -0.6
The molecule is a disaccharide that is D-glucopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-galactopyranoside. It is an alpha-D-galactoside and a glycosylglucose. It derives from a D-glucopyranose.
IUPAC name: (3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12-/m1/s1
Topological polar surface area: 190.0
XLogP: -4.2
The molecule is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by isobutyl groups (the 3S,6S-diastereomer).
IUPAC name: (3S,6S)-3,6-bis(2-methylpropyl)piperazine-2,5-dione
SMILES: CC(C)C[C@@H]1N=C(O)[C@H](CC(C)C)N=C1O
SELFIES: [C][C][Branch1][C][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][O][O]
InChI: InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)/t9-,10-/m0/s1
Topological polar surface area: 58.2
XLogP: 2.1
The molecule is the hydrochloride salt of hydralazine; a direct-acting vasodilator that is used as an antihypertensive agent. It has a role as a vasodilator agent and an antihypertensive agent. It contains a hydralazine.
IUPAC name: phthalazin-1-ylhydrazine;hydrochloride
SMILES: Cl.NN=c1[nH]ncc2ccccc12
SELFIES: [Cl].[N][N][=C][NH1][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C8H8N4.ClH/c9-11-8-7-4-2-1-3-6(7)5-10-12-8;/h1-5H,9H2,(H,11,12);1H
Topological polar surface area: 63.8
The molecule is a branched amino octasaccharide consisting of a linear hexasaccharide chain of alpha-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, beta-D-glucose, L-glycero-alpha-D-manno-heptose (Hep) and 3-deoxy-D-manno-oct-2-ulose (Kdo) residues linked in a (1->4), (1->3), (1->4), (1->4), (1->5) sequence, to the Hep residue of which is linked (1->3) an N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl side-chain. lpt3 mutant of the core oligosaccharide of Neisseria meningitidis.
IUPAC name: (4R,5R,6R)-5-[(2S,3S,4R,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N=C(C)O)[C@H](O)[C@@H](O[C@H]5[C@@H]([C@H](O)CO)OC(O)(C(=O)O)C[C@H]5O)O[C@@H]4[C@@H](O)CO)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][#Branch2][S][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][=Branch2][O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch2][=Branch1][O][C@H1][C@H1][Branch2][Ring2][P][O][C@H1][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][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][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][=N][O][C@H1][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring1][=C][O][O][C@@H1][Ring2][Branch1][Ring1][C@@H1][Branch1][C][O][C][O][O][C@@H1][Ring2][Branch1][S][C][O][C@@H1][Ring2][=Branch1][N][O][O][C@H1][Branch1][Ring1][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][Ring2][Branch2][C][O]
InChI: InChI=1S/C56H94N2O45/c1-12(67)57-23-28(76)25(73)18(7-62)89-48(23)101-46-32(80)31(79)38(15(70)4-59)94-54(46)100-45-37(85)53(95-39-14(69)3-56(88,55(86)87)103-41(39)17(72)6-61)96-40(16(71)5-60)47(45)102-51-35(83)33(81)43(22(11-66)93-51)98-52-36(84)44(27(75)20(9-64)91-52)99-49-24(58-13(2)68)29(77)42(21(10-65)92-49)97-50-34(82)30(78)26(74)19(8-63)90-50/h14-54,59-66,69-85,88H,3-11H2,1-2H3,(H,57,67)(H,58,68)(H,86,87)/t14-,15+,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40-,41-,42-,43-,44+,45-,46+,47-,48-,49+,50+,51+,52+,53+,54-,56?/m1/s1
Topological polar surface area: 760.0
XLogP: -17.4
The molecule is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxopropanoic acid. It derives from a 3-oxopropanoic acid. It is a conjugate acid of a 3-oxopropanoyl-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] 3-oxopropanethioate
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)CC=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][=O]
InChI: InChI=1S/C24H38N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h7,11-13,17-19,23,35-36H,3-6,8-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19+,23-/m1/s1
Topological polar surface area: 406.0
XLogP: -6.0
The molecule is a diterpene triepoxide that is triptobenzene K in which the acylhydroquinone moiety has undergone oxidation to the corresponding triepoxyketone derivative. It has been isolated from the roots of Tripterygium wilfordii. It has a role as an antineoplastic agent, an anti-inflammatory agent and an immunosuppressive agent. It is a cyclic ketone, an organic heteroheptacyclic compound, a diterpene triepoxide and a butenolide.
IUPAC name: (1S,2S,4S,5S,7S,9S,11S,13S)-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione
SMILES: CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13C2=O
SELFIES: [C][C][Branch1][C][C][C@][O][C@H1][Ring1][Ring1][C@@H1][O][C@@][Ring1][Ring1][C@@][Branch1][C][C][C][C][C][=C][Branch1][#Branch1][C][O][C][Ring1][Branch1][=O][C@@H1][Ring1][O][C][C@@H1][O][C@@][Ring1][Ring1][Ring1][S][C][Ring2][Ring1][=Branch1][=O]
InChI: InChI=1S/C20H22O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14H,4-7H2,1-3H3/t11-,12-,13-,14-,17-,18-,19+,20+/m0/s1
Topological polar surface area: 81.0
XLogP: 0.7
The molecule is an amino acid amide that is methylglycinamide with an acetyl group substituent on the amino group. It is an amino acid amide and a glycine derivative. It derives from a glycinamide.
IUPAC name: 2-acetamido-N-methylacetamide
SMILES: CN=C(O)CN=C(C)O
SELFIES: [C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C5H10N2O2/c1-4(8)7-3-5(9)6-2/h3H2,1-2H3,(H,6,9)(H,7,8)
Topological polar surface area: 58.2
XLogP: -1.6
The molecule is a (3'->5')-dinucleotide composed from guanosine and cytidine units. It is a guanyl ribonucleotide and a (3'->5')-dinucleotide. It is a conjugate acid of a guanylyl-(3'->5')-cytidine(1-).
IUPAC name: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)nc(=N)[nH]c54)O[C@@H]3CO)[C@@H](O)[C@H]2O)c(O)n1
SELFIES: [N][=C][C][=C][N][Branch2][Branch1][N][C@@H1][O][C@H1][Branch2][Ring2][=N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][O][C@@H1][Ring1][P][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O][C][Branch1][C][O][=N][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C19H25N8O12P/c20-8-1-2-26(19(33)23-8)16-11(30)10(29)7(38-16)4-36-40(34,35)39-13-6(3-28)37-17(12(13)31)27-5-22-9-14(27)24-18(21)25-15(9)32/h1-2,5-7,10-13,16-17,28-31H,3-4H2,(H,34,35)(H2,20,23,33)(H3,21,24,25,32)/t6-,7-,10-,11-,12-,13-,16-,17-/m1/s1
Topological polar surface area: 299.0
XLogP: -5.7
The molecule is a dimethoxyflavone that is the 3,4'-dimethyl ether derivative of quercetin. Isolated from Combretum quadrangulare, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavone and a dimethoxyflavone. It derives from a quercetin.
IUPAC name: 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
SMILES: COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring1][=N][O][C][C][=C][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3
Topological polar surface area: 105.0
XLogP: 2.8
The molecule is a macrolide that is a 14-memebered macrocycle fused to a 3-methoxyphenol ring. Isolated from Fungi and Cochliobolus lunatus, it exhibits antibacterial and inhibitory activity against NF-kappaB. It has a role as a metabolite, an antibacterial agent and a NF-kappaB inhibitor. It is a macrolide, a member of phenols, a secondary alcohol and an aromatic ether.
IUPAC name: (4S,6E,8S,9S,10S,12E)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
SMILES: COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)[C@@H](O)/C=C/C[C@H](C)OC2=O
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][/C][=C][/C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][/C][=C][/C][C@H1][Branch1][C][C][O][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C19H24O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,14-15,18,20-23H,5,8H2,1-2H3/b6-4+,7-3+/t11-,14-,15-,18+/m0/s1
Topological polar surface area: 116.0
XLogP: 2.2
The molecule is a sphingomyelin 41:1 obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a sphingomyelin 41:1 and a N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine. It derives from a 15-methylhexadecasphing-4-enine and a tetracosanoic acid.
IUPAC name: [(E,2S,3R)-3-hydroxy-15-methyl-2-(tetracosanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C
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][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C46H93N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-33-36-39-46(50)47-44(42-54-55(51,52)53-41-40-48(4,5)6)45(49)38-35-32-29-26-24-25-28-31-34-37-43(2)3/h35,38,43-45,49H,7-34,36-37,39-42H2,1-6H3,(H-,47,50,51,52)/b38-35+/t44-,45+/m0/s1
Topological polar surface area: 108.0
XLogP: 15.8
The molecule is a methoxy-1,3,5-triazine that is 6-methoxy-1,3,5-triazine-2,4-diamine in which the one of the hydrogens of each amino group is substituted by an isopropyl group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a diamino-1,3,5-triazine and a methoxy-1,3,5-triazine. It derives from a 6-methoxy-1,3,5-triazine-2,4-diamine.
IUPAC name: 6-methoxy-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine
SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
SELFIES: [C][O][C][=N][C][=Branch1][#Branch1][=N][C][Branch1][C][C][C][NH1][C][=Branch1][#Branch1][=N][C][Branch1][C][C][C][NH1][Ring1][=C]
InChI: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
Topological polar surface area: 72.0
XLogP: 3.0
The molecule is a member of the class of bipyridines that is 2,2'-bipyridine in which the hydrogens situated para to the ring nitrogens have been replaced by methyl and formyl groups. It is a member of bipyridines and an arenecarbaldehyde.
IUPAC name: 2-(4-methylpyridin-2-yl)pyridine-4-carbaldehyde
SMILES: Cc1ccnc(-c2cc(C=O)ccn2)c1
SELFIES: [C][C][=C][C][=N][C][Branch1][=N][C][=C][C][Branch1][Ring1][C][=O][=C][C][=N][Ring1][Branch2][=C][Ring1][=C]
InChI: InChI=1S/C12H10N2O/c1-9-2-4-13-11(6-9)12-7-10(8-15)3-5-14-12/h2-8H,1H3
Topological polar surface area: 42.8
XLogP: 1.3
The molecule is a piperidinecarboxylate ester that is the methyl ester of 4-hydroxypiperidine-3-carboxylic acid. It has a role as a metabolite. It is a piperidinecarboxylate ester and a secondary alcohol.
IUPAC name: methyl 4-hydroxypiperidine-3-carboxylate
SMILES: COC(=O)C1CNCCC1O
SELFIES: [C][O][C][=Branch1][C][=O][C][C][N][C][C][C][Ring1][=Branch1][O]
InChI: InChI=1S/C7H13NO3/c1-11-7(10)5-4-8-3-2-6(5)9/h5-6,8-9H,2-4H2,1H3
Topological polar surface area: 58.6
XLogP: -0.3
The molecule is a tetrahydrofuryl ester, a sulfonamide and a carbamate ester. It has a role as a HIV protease inhibitor and an antiviral drug.
IUPAC name: [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N=C(O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
SELFIES: [C][C][Branch1][C][C][C][N][Branch2][Ring1][#C][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][O][C@H1][C][C][O][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
Topological polar surface area: 140.0
XLogP: 2.9
The molecule is a member of the class of aliphatic nitriles that is octanenitrile in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is an aliphatic nitrile and a sulfoxide.
IUPAC name: 8-methylsulfinyloctanenitrile
SMILES: CS(=O)CCCCCCCC#N
SELFIES: [C][S][=Branch1][C][=O][C][C][C][C][C][C][C][C][#N]
InChI: InChI=1S/C9H17NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3
Topological polar surface area: 60.1
XLogP: 1.2