introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an indole alkaloid fundamental parent, an alkaloid ester, a vinca alkaloid, a hemiaminal, a methyl ester and a spiro compound.
IUPAC name: methyl (1R,1'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-24'-hydroxy-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate
SMILES: COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@]4(C[C@@H]5C[C@]67CCO[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][=Branch2][C][C][N][C][C@][Branch2][Branch1][Ring2][C][C@@H1][C][C@][C][C][O][C@H1][Ring1][Branch1][C][C][N][C][C][C@@][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][N][Branch1][Branch1][C][Ring2][Ring1][=Branch2][C@@][Ring2][Ring1][Branch2][Ring1][N][O][C@@H1][Ring1][P][Ring2][Ring1][Branch2][C@@H1][O][C][C][C@][Ring1][Branch1][Branch1][Branch1][C][Ring2][Ring2][S][C@H1][Ring2][Ring2][Branch1][Ring2][Ring2][Branch2]
InChI: InChI=1S/C43H50N4O6/c1-50-30-9-5-7-28-32(30)47-24-38(20-25-21-39-13-18-52-31(39)10-15-45-17-12-42(28,36(39)45)43(25,47)49)23-46-16-11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)51-2)22-40(35(41)46)14-19-53-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3/t25-,31+,35+,36+,37+,38+,39-,40+,41+,42-,43-/m1/s1
Topological polar surface area: 96.0
XLogP: 4.0
The molecule is a phosphoshikimic acid and a polyunsaturated dicarboxylic acid. It has a role as an Escherichia coli metabolite. It derives from a shikimic acid. It is a conjugate acid of a 5-O-(1-carboxylatovinyl)-3-phosphonatoshikimate.
IUPAC name: (3R,4S,5R)-5-(1-carboxyethenoxy)-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
SMILES: C=C(O[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O)C(=O)O
SELFIES: [C][=C][Branch2][Ring1][=N][O][C@@H1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][=C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7-,8+/m1/s1
Topological polar surface area: 171.0
XLogP: -1.8
The molecule is a D-fucopyranose having alpha-configuration at its anomeric centre. It has a role as an allergen. It is an enantiomer of an alpha-L-fucose.
IUPAC name: (2S,3R,4S,5R,6R)-6-methyloxane-2,3,4,5-tetrol
SMILES: C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][C@H1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m1/s1
Topological polar surface area: 90.2
XLogP: -2.1
The molecule is a pyrrole having neopentyl-, formyl- and 1,2,3-trihydroxypropyl groups at positions 1-, 2- and 3- respectively. It is a member of pyrroles and a triol.
IUPAC name: 1-(2,2-dimethylpropyl)-3-(1,2,3-trihydroxypropyl)pyrrole-2-carbaldehyde
SMILES: CC(C)(C)Cn1ccc(C(O)C(O)CO)c1C=O
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][N][C][=C][C][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][O][=C][Ring1][O][C][=O]
InChI: InChI=1S/C13H21NO4/c1-13(2,3)8-14-5-4-9(10(14)6-15)12(18)11(17)7-16/h4-6,11-12,16-18H,7-8H2,1-3H3
Topological polar surface area: 82.7
XLogP: 0.0
The molecule is the 2(1),2(2),17-trimethyl ester of (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is a beta-substituted porphyrin, a carboxylic acid and a methyl ester. It derives from a (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is an enantiomer of a (2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid.
IUPAC name: 3-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-9-yl]propanoic acid
SMILES: C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(CCC(=O)OC)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC
SELFIES: [C][=C][C][=C][Branch1][C][C][C][=C][C][=N][C][=Branch2][Branch1][Ring2][=C][C][NH1][C][Branch2][Ring1][=N][C][=C][N][=C][Branch1][=Branch2][C][=C][Ring2][Ring1][C][NH1][Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][C][=Branch1][C][=O][O][=C][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][C][C][=Ring2][Ring1][#Branch2][C][C@@][Branch1][C][C][C][Ring2][Ring2][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring1][O][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,38,42,44H,1,11-12,14-15H2,2-8H3,(H,46,47)/t38-,41+/m0/s1
Topological polar surface area: 174.0
XLogP: 4.9
The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of suberic acid; major species at pH 7.3. It is a suberate and a saturated dicarboxylic acid dianion(2-). It is a conjugate base of a suberic acid.
IUPAC name: octanedioate
SMILES: O=C([O-])CCCCCCC(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)/p-2
Topological polar surface area: 80.3
XLogP: 2.3
The molecule is the (2Z)-stereoisomer of 3,7-dimethylocta-2,6-dien-1-ol. It has been isolated from the essential oils from plants like lemon grass. It has a role as a volatile oil component, a plant metabolite and a fragrance.
IUPAC name: (2Z)-3,7-dimethylocta-2,6-dien-1-ol
SMILES: CC(C)=CCC/C(C)=C\CO
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][\C][O]
InChI: InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-
Topological polar surface area: 20.2
XLogP: 2.9
The molecule is a member of the class of quinazolines that is quinazoline-2,4-diamine in which one of the hydrogens attached to the amino group at position 2 is replaced by a 3-chloro-4-methylphenyl group. It has been found to stimulate the immune defences of the nematode Caenorhabditis elegans, so affording protection from bacterial infection. It has a role as an immunomodulator. It is a member of quinazolines, a primary amino compound, a secondary amino compound, a substituted aniline and a member of monochlorobenzenes.
IUPAC name: 2-N-(3-chloro-4-methylphenyl)quinazoline-2,4-diamine
SMILES: Cc1ccc(N=c2[nH]c(=N)c3ccccc3[nH]2)cc1Cl
SELFIES: [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][=C][NH1][C][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][C][=C][Ring2][Ring1][C][Cl]
InChI: InChI=1S/C15H13ClN4/c1-9-6-7-10(8-12(9)16)18-15-19-13-5-3-2-4-11(13)14(17)20-15/h2-8H,1H3,(H3,17,18,19,20)
Topological polar surface area: 63.8
XLogP: 4.2
The molecule is a 4-hydroxymandelic acid that has S-configuration. It is a (2S)-2-hydroxy monocarboxylic acid and a 4-hydroxymandelic acid. It is a conjugate acid of a (S)-4-hydroxymandelate. It is an enantiomer of a (R)-4-hydroxymandelic acid.
IUPAC name: (2S)-2-hydroxy-2-(4-hydroxyphenyl)acetic acid
SMILES: O=C(O)[C@@H](O)c1ccc(O)cc1
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m0/s1
Topological polar surface area: 77.8
XLogP: 0.3
The molecule is a fumarate salt prepared from equimolar amounts of bedaquiline and fumaric acid. It is used in combination therapy for the treatment of pulmonary multi-drug resistant tuberculosis by inhibition of ATP synthase, an enzyme essential for the replication of the mycobacteria. It has a role as an antitubercular agent and an ATP synthase inhibitor. It contains a bedaquiline(2+).
IUPAC name: (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol;(E)-but-2-enedioic acid
SMILES: COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12.O=C(O)/C=C/C(=O)O
SELFIES: [C][O][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Branch1][C][O][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1].[O][=C][Branch1][C][O][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C32H31BrN2O2.C4H4O4/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3;5-3(6)1-2-4(7)8/h4-17,20-21,30,36H,18-19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t30-,32-;/m1./s1
Topological polar surface area: 120.0
The molecule is a phosphatidylcholine 31:0 in which the fatty acyl groups at positions 1 and 2 are specified as pentadecanoyl and hexadecanoyl respectively It has a role as a Papio hamadryas metabolite.
IUPAC name: [(2R)-2-hexadecanoyloxy-3-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C39H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37H,6-36H2,1-5H3/t37-/m1/s1
Topological polar surface area: 111.0
XLogP: 12.9
The molecule is a phosphatidylcholine 36:4 in which the acyl groups at positions 1 and 2 are octadecanoyl and (6Z,9Z,12Z,15Z)-octadecatetraenoyl respectively. It derives from an octadecanoic acid and an all-cis-octadeca-6,9,12,15-tetraenoic acid.
IUPAC name: [(2R)-3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,42H,6-8,10,12-14,16,18-20,22,24-26,28,30-41H2,1-5H3/b11-9-,17-15-,23-21-,29-27-/t42-/m1/s1
Topological polar surface area: 111.0
XLogP: 12.6
The molecule is an alkaloid that is manzamine A with a hydroxy substituent at position 6. Isolated from Haliclona and Acanthostrongylophora, it exhibits inhibitory activity against Glycogen Synthase Kinase-3 (EC 2.7.11.26). It has a role as a metabolite and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of beta-carbolines, an alkaloid and a member of isoquinolines. It derives from a manzamine A.
IUPAC name: (1R,2R,4R,5Z,12R,13S,16Z)-25-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
SMILES: Oc1ccc2[nH]c3c(C4=C[C@@]5(O)CC/C=C\CCCCN6CC[C@@H]4[C@]4(C[C@@H]7/C=C\CCCCN7[C@H]45)C6)nccc3c2c1
SELFIES: [O][C][=C][C][=C][NH1][C][=C][Branch2][Ring2][=N][C][=C][C@@][Branch1][C][O][C][C][/C][=C][\C][C][C][C][N][C][C][C@@H1][Ring1][S][C@][Branch2][Ring1][C][C][C@@H1][/C][=C][\C][C][C][C][N][Ring1][Branch2][C@H1][Ring1][O][Ring2][Ring1][=Branch2][C][Ring1][S][N][=C][C][=C][Ring2][Ring2][C][C][Ring2][Ring2][Branch1][=C][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C36H44N4O2/c41-26-12-13-31-28(21-26)27-14-17-37-32(33(27)38-31)29-23-36(42)16-8-4-1-2-5-9-18-39-20-15-30(29)35(24-39)22-25-11-7-3-6-10-19-40(25)34(35)36/h1,4,7,11-14,17,21,23,25,30,34,38,41-42H,2-3,5-6,8-10,15-16,18-20,22,24H2/b4-1-,11-7-/t25-,30-,34+,35-,36-/m0/s1
Topological polar surface area: 75.6
XLogP: 5.3
The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N(5)-acetylornithine; major species at pH 7.3. It is a tautomer of a N(5)-acetylornithine.
IUPAC name: 5-acetamido-2-azaniumylpentanoate
SMILES: CC(O)=NCCCC(N)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14N2O3/c1-5(10)9-4-2-3-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)
Topological polar surface area: 96.9
XLogP: -2.7
The molecule is a dipeptide composed of L-isoleucine and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-isoleucine and a L-histidine.
IUPAC name: (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILES: CC[C@H](C)[C@H](N)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H20N4O3/c1-3-7(2)10(13)11(17)16-9(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t7-,9-,10-/m0/s1
Topological polar surface area: 121.0
XLogP: -2.2
The molecule is a tripeptide composed of L-phenylalanine, L-alanine, and glycine joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-alanine and a glycine.
IUPAC name: 2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
SMILES: C[C@H](N=C(O)[C@@H](N)Cc1ccccc1)C(O)=NCC(=O)O
SELFIES: [C][C@H1][Branch2][Ring1][Ring1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H19N3O4/c1-9(13(20)16-8-12(18)19)17-14(21)11(15)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8,15H2,1H3,(H,16,20)(H,17,21)(H,18,19)/t9-,11-/m0/s1
Topological polar surface area: 122.0
XLogP: -3.3
The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of N-benzoyl-L-phenylalanine with the hydroxy group of N-benzoyl-L-phenylalaninol. A metabolite found in several Pencillium and Aspergillus species, as well as in plants as a product of endophytic fungi. It has a role as an antineoplastic agent. It is a L-phenylalanine derivative, a member of benzamides and a carboxylic ester. It derives from a N-benzoyl-L-phenylalanine and a N-benzoyl-L-phenylalaninol.
IUPAC name: [(2S)-2-benzamido-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate
SMILES: O=C(OC[C@H](Cc1ccccc1)N=C(O)c1ccccc1)[C@H](Cc1ccccc1)N=C(O)c1ccccc1
SELFIES: [O][=C][Branch2][Ring1][N][O][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C32H30N2O4/c35-30(26-17-9-3-10-18-26)33-28(21-24-13-5-1-6-14-24)23-38-32(37)29(22-25-15-7-2-8-16-25)34-31(36)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2,(H,33,35)(H,34,36)/t28-,29-/m0/s1
Topological polar surface area: 84.5
XLogP: 6.1
The molecule is an indole alkaloid isolated from the Amaryllidaceae family and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and a metabolite. It is an indole alkaloid, a delta-lactone, a secondary alcohol and an organic heteropentacyclic compound.
IUPAC name: (2S,3S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
SMILES: CN1CCC2=C[C@H](O)[C@H]3OC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5
SELFIES: [C][N][C][C][C][=C][C@H1][Branch1][C][O][C@H1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][O][C@@H1][Ring1][S][Ring2][Ring1][Ring1][O][C][O][Ring1][=Branch2]
InChI: InChI=1S/C17H17NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h4-6,11,14-16,19H,2-3,7H2,1H3/t11-,14-,15+,16+/m0/s1
Topological polar surface area: 68.2
XLogP: 0.7
The molecule is a ent-kaurane diterpenoid that is ent-kaurane-19-oic acid substituted by hydroxy groups at positions 16 and 17 (the 16beta stereoisomer). It is isolated from Helianthus sp. and Annona squamosa and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an ent-kaurane diterpenoid, a hydroxy monocarboxylic acid, a diol, a tertiary alcohol, a primary alcohol and a bridged compound.
IUPAC name: (1S,4S,5R,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILES: C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](O)(CO)C3
SELFIES: [C][C@@][C][C][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][#Branch2][C][C][C@@][C][C@@H1][Branch1][=Branch2][C][C][C@H1][Ring1][=Branch1][Ring2][Ring1][C][C@][Branch1][C][O][Branch1][Ring1][C][O][C][Ring1][O]
InChI: InChI=1S/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,17-,18-,19+,20-/m1/s1
Topological polar surface area: 77.8
XLogP: 3.4
The molecule is a cytidine 3'-phosphate compound with a monophosphate group at the 3'-position. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a cytidine 3'-phosphate and a pyrimidine ribonucleoside 3'-monophosphate. It is a conjugate acid of a 3'-CMP(2-).
IUPAC name: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILES: N=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(O)n1
SELFIES: [N][=C][C][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][N][O][C][Branch1][C][O][=N][Ring2][Ring1][Ring2]
InChI: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Topological polar surface area: 175.0
XLogP: -3.8
The molecule is a hydrochloride obtained by combining cariprazine with one molar equivalent of hydrochloric acid. Used for treatment of schizophrenia and bipolar disorder. It has a role as a second generation antipsychotic, a dopamine agonist and a serotonergic antagonist. It contains a cariprazine(1+).
IUPAC name: 3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea;hydrochloride
SMILES: CN(C)C(O)=NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1.Cl
SELFIES: [C][N][Branch1][C][C][C][Branch1][C][O][=N][C][C][C][C][Branch2][Ring1][=Branch2][C][C][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C][C][C][Ring2][Ring1][=Branch1].[Cl]
InChI: InChI=1S/C21H32Cl2N4O.ClH/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23;/h3-5,16-17H,6-15H2,1-2H3,(H,24,28);1H
Topological polar surface area: 38.8
The molecule is a tetracyclic terpene alkaloid and the parent compound of the daphnane subgroup of the squalene-derived Daphniphyllium alkaloids. It is a diterpene alkaloid and a terpene alkaloid fundamental parent.
IUPAC name: (1S,2S,3S,7R,10S,13S,14R)-1-methyl-14-propan-2-yl-2-propyl-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecane
SMILES: CCC[C@@]12[C@@H]3[C@@H](C(C)C)CC[C@@]1(C)[C@@H]1CC[C@@]4(CCC[C@H]42)N3C1
SELFIES: [C][C][C][C@@][C@@H1][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C@@][Ring1][=Branch2][Branch1][C][C][C@@H1][C][C][C@@][Branch1][#Branch2][C][C][C][C@H1][Ring1][Branch1][Ring2][Ring1][C][N][Ring2][Ring1][C][C][Ring1][#Branch2]
InChI: InChI=1S/C22H37N/c1-5-10-22-18-7-6-11-21(18)13-8-16-14-23(21)19(22)17(15(2)3)9-12-20(16,22)4/h15-19H,5-14H2,1-4H3/t16-,17-,18-,19+,20+,21-,22-/m1/s1
Topological polar surface area: 3.2
XLogP: 6.1
The molecule is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (9Z)-12-hydroxyoctadec-9-enoyl. It is a 2-acyl-sn-glycero-3-phosphocholine and a ricinoleoyl-sn-glycero-3-phosphocholine. It derives from a (9Z)-12-hydroxyoctadec-9-enoic acid.
IUPAC name: [(2R)-3-hydroxy-2-[(Z)-12-hydroxyoctadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCC(O)C/C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][Branch1][C][O][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C26H52NO8P/c1-5-6-7-14-17-24(29)18-15-12-10-8-9-11-13-16-19-26(30)35-25(22-28)23-34-36(31,32)33-21-20-27(2,3)4/h12,15,24-25,28-29H,5-11,13-14,16-23H2,1-4H3/b15-12-/t24?,25-/m1/s1
Topological polar surface area: 125.0
XLogP: 4.2
The molecule is an organic trisulfide that is trisulfane in which both of the hydrogens are replaced by allyl groups. A component of the essential oil of garlic and a major component of the traditional Chinese medicine allitridium, it exhibits antifungal, antitumour and antioxidant activity It has a role as an apoptosis inducer, an estrogen receptor antagonist, an antineoplastic agent, a vasodilator agent, an antioxidant, an anti-inflammatory agent, an insecticide, an antiprotozoal drug, a platelet aggregation inhibitor and an antilipemic drug.
IUPAC name: 3-(prop-2-enyltrisulfanyl)prop-1-ene
SMILES: C=CCSSSCC=C
SELFIES: [C][=C][C][S][S][S][C][C][=C]
InChI: InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2
Topological polar surface area: 75.9
XLogP: 2.6
The molecule is a dicarboxylic acid dianion resuting from deprotonation of both carboxy groups of 3-oxoadipic acid. It derives from an adipate(2-). It is a conjugate base of a 3-oxoadipic acid.
IUPAC name: 3-oxohexanedioate
SMILES: O=C([O-])CCC(=O)CC(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2
Topological polar surface area: 97.3
XLogP: 0.4
The molecule is a sesquiterpene alkaloid that is isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.
IUPAC name: [(1S,3R,13R,14R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] benzoate
SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cnccc1[C@@H](C)[C@@](C)(O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)[C@]4(C)O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][C][O][C@@][Ring1][=Branch2][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring2][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring2][Ring2][#Branch1][Branch1][C][C][O]
InChI: InChI=1S/C43H49NO19/c1-20-27-15-16-44-17-28(27)37(51)56-18-39(7)29-30(57-22(3)46)34(60-25(6)49)42(19-55-21(2)45)35(61-36(50)26-13-11-10-12-14-26)31(58-23(4)47)33(62-38(52)40(20,8)53)41(9,54)43(42,63-39)32(29)59-24(5)48/h10-17,20,29-35,53-54H,18-19H2,1-9H3/t20-,29-,30-,31+,32-,33+,34-,35+,39+,40-,41+,42-,43+/m1/s1
Topological polar surface area: 273.0
XLogP: 1.2