introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a cardenolide glycoside compound consisting of digitoxin having an acetyl substituent at the 3-position on the D-ribo-hexopyranosyl residue at the non-reducing end. It has a role as an anti-arrhythmia drug, a cardiotonic drug and an enzyme inhibitor. It derives from a digitoxin.
IUPAC name: [(2R,3R,4S,6S)-3-hydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate
SMILES: CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][C@H1][Branch2][#Branch1][Ring2][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][=Branch1][Ring1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][Branch1][C][O][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][S][Ring1][N][O][C][Ring2][Ring1][#Branch2][O][C@@H1][Ring2][Ring2][C][C][O][C@@H1][Ring2][Ring2][O][C][O][C@H1][Branch1][C][C][C@H1][Ring2][Branch1][Ring2][O]
InChI: InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1
Topological polar surface area: 189.0
XLogP: 2.8
The molecule is a member of the class of phenothiazines that is 10H-phenothiazine substituted by an acetyl group at position 2 and a 3-(dimethylamino)propyl group at position 10. It has a role as a phenothiazine antipsychotic drug. It is a methyl ketone, an aromatic ketone, a tertiary amino compound and a member of phenothiazines.
IUPAC name: 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone
SMILES: CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][P]
InChI: InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3
Topological polar surface area: 48.8
XLogP: 4.2
The molecule is an organic triphosphate formed by condensation between the gamma-phospho group of cytidine 5'-triphosphate and ethanol. It derives from an ethanol and a CTP.
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [ethoxy(hydroxy)phosphoryl] hydrogen phosphate
SMILES: CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O
SELFIES: [C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C11H20N3O14P3/c1-2-24-29(18,19)27-31(22,23)28-30(20,21)25-5-6-8(15)9(16)10(26-6)14-4-3-7(12)13-11(14)17/h3-4,6,8-10,15-16H,2,5H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H2,12,13,17)/t6-,8-,9-,10-/m1/s1
Topological polar surface area: 257.0
XLogP: -4.7
The molecule is a purine ribonucleoside 5'-triphosphate that is GTP substituted at the 2' position by an N-methylanthraniloyl group. It has a role as a fluorescent probe. It derives from a 2'-MANT-GDP.
IUPAC name: [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
SMILES: CNc1ccccc1C(=O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(O)nc(=N)[nH]c21
SELFIES: [C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][Ring2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O]
InChI: InChI=1S/C18H23N6O15P3/c1-20-9-5-3-2-4-8(9)17(27)37-13-12(25)10(6-35-41(31,32)39-42(33,34)38-40(28,29)30)36-16(13)24-7-21-11-14(24)22-18(19)23-15(11)26/h2-5,7,10,12-13,16,20,25H,6H2,1H3,(H,31,32)(H,33,34)(H2,28,29,30)(H3,19,22,23,26)/t10-,12-,13-,16-/m1/s1
Topological polar surface area: 313.0
XLogP: -3.0
The molecule is a C20 hydroxy fatty acid having (5S)-, (6R)- and (15S)-hydroxy groups as well as (7E)- (9E)-, (11Z)- and (13E)-double bonds. It has a role as a metabolite and a human metabolite. It is a lipoxin, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a lipoxin A4(1-).
IUPAC name: (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid
SMILES: CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1
Topological polar surface area: 98.0
XLogP: 3.1
The molecule is a leukotriene anion obtained by deprotonation of the carboxylic acid functions of 20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide); major species at pH 7.3. It is a leukotriene anion, a dicarboxylic acid dianion and a carbohydrate acid derivative anion. It is a conjugate base of a 20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide).
IUPAC name: (2S,3S,4S,5R,6S)-6-[(6Z,9R,10E,12E,14Z,16S)-19-carboxylato-9,16-dihydroxynonadeca-6,10,12,14-tetraenoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: O=C([O-])CCC[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\CCCCC(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C@H1][Branch1][C][O][/C][=C][\C][=C][\C][=C][\C@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O]
InChI: InChI=1S/C26H38O12/c27-17(12-7-4-5-8-13-18(28)14-10-15-19(29)30)11-6-2-1-3-9-16-20(31)37-26-23(34)21(32)22(33)24(38-26)25(35)36/h2,4-8,12-13,17-18,21-24,26-28,32-34H,1,3,9-11,14-16H2,(H,29,30)(H,35,36)/p-2/b5-4+,6-2-,12-7+,13-8-/t17-,18-,21+,22+,23-,24+,26-/m1/s1
Topological polar surface area: 217.0
XLogP: 2.1
The molecule is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
IUPAC name: [(1R,2S,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,6aR)-5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylbutanoate
SMILES: CCC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4CC(O)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2
SELFIES: [C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@H1][C@@][Branch1][C][C][Branch1][S][C@@H1][C][C@H1][C][C][Branch1][C][O][O][C@H1][Ring1][=Branch1][O][Ring1][=Branch2][C@H1][Branch1][C][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][Branch1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][=C][C][O][Ring1][Ring1]
InChI: InChI=1S/C29H44O10/c1-7-15(2)25(33)37-21-9-8-20-27(6,22-11-19-12-24(32)39-26(19)38-22)16(3)10-23(36-18(5)31)28(20,13-34-17(4)30)29(21)14-35-29/h15-16,19-24,26,32H,7-14H2,1-6H3/t15?,16-,19+,20-,21+,22+,23+,24?,26-,27+,28+,29-/m1/s1
Topological polar surface area: 130.0
XLogP: 3.3
The molecule is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framework. It is a conjugate acid of a precorrin-3A(7-).
IUPAC name: 3-[(1Z,2S,3S,4Z,7S,8S,9Z)-7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-3,8,10-trimethyl-2,7,15,21,23,24-hexahydroporphyrin-2-yl]propanoic acid
SMILES: C/C1=C2/N=C(/C=C3\N/C(=C\c4[nH]c(c(CCC(=O)O)c4CC(=O)O)Cc4[nH]c1c(CC(=O)O)c4CCC(=O)O)[C@@H](CCC(=O)O)[C@]3(C)CC(=O)O)[C@@H](CCC(=O)O)[C@]2(C)CC(=O)O
SELFIES: [C][/C][=C][/N][=C][Branch2][#Branch1][Ring1][/C][=C][\N][/C][=Branch2][Branch1][Branch1][=C][\C][NH1][C][=Branch2][Ring1][Ring2][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][O][C][C][NH1][C][Ring2][Ring1][O][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Ring1][=Branch2][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@][Ring2][Ring2][Branch2][Branch1][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@][Ring2][Branch1][Branch2][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44-46H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b29-15-,31-16-,41-19-/t24-,25-,42+,43+/m1/s1
Topological polar surface area: 354.0
XLogP: 0.0
The molecule is a sesquiterpene alkaloid that is isolated from Tripterygium wilfordii. 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,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-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-24-yl] benzoate
SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@@]14O[C@@]3(C)COC(=O)c1cnccc1C(C)C(C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[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][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring2][Ring1][#Branch1][O][C@@][Ring1][=C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][C][O][C][Branch1][C][C][=O][C@][Ring2][Ring1][P][Branch1][C][C][O]
InChI: InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(57-24(5)47)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(56-23(4)46)30-33(60-38(51)27-13-11-10-12-14-27)43(42,41(34,9)53)62-40(30,8)18-55-39(52)29-17-44-16-15-28(20)29/h10-17,20-21,30-36,53H,18-19H2,1-9H3/t20?,21?,30-,31-,32+,33-,34+,35-,36+,40+,41+,42-,43+/m1/s1
Topological polar surface area: 253.0
XLogP: 2.1
The molecule is an indole alkaloid cation that is the conjugate acid of chanoclavine-I aldehyde obtained by protonation of the secondary amino group. Major species at pH 7.3 It is a conjugate acid of a chanoclavine-I aldehyde.
IUPAC name: methyl-[(4R,5R)-5-[(E)-2-methyl-3-oxoprop-1-enyl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl]azanium
SMILES: C[NH2+][C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1/C=C(\C)C=O
SELFIES: [C][NH2+1][C@@H1][C][C][=C][NH1][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][Ring1][N][/C][=C][Branch1][C][\C][C][=O]
InChI: InChI=1S/C16H18N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8-9,13,15,17-18H,7H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1
Topological polar surface area: 49.5
XLogP: 2.1
The molecule is a monoterpenoid that is geranial bearing an oxo substituent at position 8. It is a monoterpenoid, a dialdehyde and an enal.
IUPAC name: (2E,6E)-2,6-dimethylocta-2,6-dienedial
SMILES: C/C(C=O)=C\CC/C(C)=C/C=O
SELFIES: [C][/C][Branch1][Ring1][C][=O][=C][\C][C][/C][Branch1][C][C][=C][/C][=O]
InChI: InChI=1S/C10H14O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-8H,3-4H2,1-2H3/b9-6+,10-5+
Topological polar surface area: 34.1
XLogP: 1.7
The molecule is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 7-O-methylvitexin 2''-O-beta-L-rhamnoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a plant metabolite. It is a conjugate base of a 7-O-methylvitexin 2''-O-beta-L-rhamnoside.
IUPAC name: 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-5-olate
SMILES: COc1cc(O)c2c(=O)cc(-c3ccc([O-])cc3)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][O][C][Ring1][=C][=C][Ring2][Ring1][Ring1][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][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3/p-1/t10-,17+,20-,21+,22+,23-,24+,26-,27+,28+/m0/s1
Topological polar surface area: 228.0
XLogP: -0.5
The molecule is a limonoid, a lactone, a dicarboxylic acid, a member of furans and a primary alcohol. It is a conjugate acid of a deoxylimononate D-ring-lactone(2-).
IUPAC name: 2-[(3R,4R,5S)-4-[(1R,6S,8aR)-1-(furan-3-yl)-5,8a-dimethyl-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-5-(carboxymethyl)-4-(hydroxymethyl)-2,2-dimethyloxolan-3-yl]acetic acid
SMILES: CC1=C2CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]1(CO)[C@H](CC(=O)O)OC(C)(C)[C@@H]1CC(=O)O
SELFIES: [C][C][=C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][C@][Ring1][N][Branch1][C][C][C][C][C@@H1][Ring1][P][C@@][Branch1][Ring1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/t16-,18-,19-,23-,25+,26+/m0/s1
Topological polar surface area: 144.0
XLogP: 1.0
The molecule is a synthetic six-membered oligopeptide composed of the non-natural Ac-Cha, Gpg, Tic, Nle, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence.
IUPAC name: 2-[(1S)-1-[[(2S,3R)-1-[(2S)-2-[[(3S)-2-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoyl]-3-phenylpyrrolidine-2-carbonyl]amino]-2-hydroxyethyl]-N,N-dimethyl-1,3-oxazole-4-carboxamide
SMILES: CCCC[C@H](N=C(O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N=C(O)[C@H](CC1CCCCC1)N=C(C)O)C1CCN(C(=N)N)CC1)C(=O)N1CC[C@H](c2ccccc2)[C@H]1C(O)=N[C@@H](CO)c1nc(C(=O)N(C)C)co1
SELFIES: [C][C][C][C][C@H1][Branch2][=Branch1][C][N][=C][Branch1][C][O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Branch1][C][C][O][C][C][C][N][Branch1][=Branch1][C][=Branch1][C][=N][N][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=N][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][O][Ring1][#Branch2]
InChI: InChI=1S/C54H75N11O9/c1-5-6-21-40(52(72)64-27-24-39(35-17-11-8-12-18-35)46(64)49(70)59-42(31-66)50-60-43(32-74-50)51(71)62(3)4)58-48(69)44-29-37-19-13-14-20-38(37)30-65(44)53(73)45(36-22-25-63(26-23-36)54(55)56)61-47(68)41(57-33(2)67)28-34-15-9-7-10-16-34/h8,11-14,17-20,32,34,36,39-42,44-46,66H,5-7,9-10,15-16,21-31H2,1-4H3,(H3,55,56)(H,57,67)(H,58,69)(H,59,70)(H,61,68)/t39-,40+,41+,42+,44+,45+,46+/m1/s1
Topological polar surface area: 277.0
XLogP: 4.0
The molecule is a prostaglandins D. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin D1(1-).
IUPAC name: 7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoic acid
SMILES: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1CCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-/m0/s1
Topological polar surface area: 94.8
XLogP: 3.4
The molecule is 2-Methylcyclohexa-1,3-diene in which a hydrogen at the 5 position is substituted (R configuration) by a 6-methyl-hept-5-en-2-yl group (S configuration). It is a sesquiterpene found in the dried rhizomes of Indonesian ginger, Zingiber officinale. It is a sesquiterpene and a cyclohexadiene. It is an enantiomer of an ent-zingiberene.
IUPAC name: (5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene
SMILES: CC(C)=CCC[C@H](C)[C@@H]1C=CC(C)=CC1
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@H1][Branch1][C][C][C@@H1][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1]
InChI: InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1
Topological polar surface area: 0.0
XLogP: 5.2
The molecule is a 19-oxo steroid that is that is andrastin B in which the hydroxy group at position 19 has been oxidised to give the corresponding aldehyde. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor and a Penicillium metabolite. It is an acetate ester, a 5beta steroid, a 19-oxo steroid, a 15-hydroxy steroid, an enol, a 17-oxo steroid, a meroterpenoid, a methyl ester and a steroid aldehyde. It derives from an andrastin B. It is a conjugate acid of an andrastin A(1-).
IUPAC name: methyl (3S,5R,8S,9R,10S,13R,14R)-3-acetyloxy-10-formyl-17-hydroxy-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
SMILES: COC(=O)[C@@]12C(=O)C(C)=C(O)[C@]1(C)C(C)=C[C@H]1[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C
SELFIES: [C][O][C][=Branch1][C][=O][C@@][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][C][O][C@][Ring1][Branch2][Branch1][C][C][C][Branch1][C][C][=C][C@H1][C@][Branch1][Ring1][C][=O][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][C][Ring2][Ring1][=C][C]
InChI: InChI=1S/C28H38O7/c1-15-13-19-25(6,28(23(33)34-8)22(32)16(2)21(31)26(15,28)7)11-9-18-24(4,5)20(35-17(3)30)10-12-27(18,19)14-29/h13-14,18-20,31H,9-12H2,1-8H3/t18-,19-,20+,25+,26+,27+,28-/m1/s1
Topological polar surface area: 107.0
XLogP: 3.8
The molecule is a alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-D-Manp in which the carbon bearing the anomeric hydroxy group has alpha- configuration. It derives from an alpha-D-Manp-(1->2)-alpha-D-Manp and an alpha-D-Manp-(1->6)-alpha-D-Manp.
IUPAC name: (2S,3S,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@@H](OC[C@H]3O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]3O)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][Ring2][#Branch2][O][C@@H1][C@@H1][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(21)11(25)14(28)17(32-4)34-15-12(26)8(22)5(2-20)33-18(15)30-3-6-9(23)10(24)13(27)16(29)31-6/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18+/m1/s1
Topological polar surface area: 269.0
XLogP: -6.3
The molecule is a phenolate anion that is the conjugate base of bergaptol, obtained by deprotonation of the phenolic hydroxy substituent. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a bergaptol.
IUPAC name: 7-oxofuro[3,2-g]chromen-4-olate
SMILES: O=c1ccc2c([O-])c3ccoc3cc2o1
SELFIES: [O][=C][C][=C][C][=C][Branch1][C][O-1][C][C][=C][O][C][=Ring1][Branch1][C][=C][Ring1][#Branch2][O][Ring1][=C]
InChI: InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H/p-1
Topological polar surface area: 62.5
XLogP: 2.6
The molecule is a glycoside formed by successive (1->3) linkage of galactose, glucose and rhamnose, which is then linked (1->4) to D-ribitol. It has a role as a hapten. It is a glycoside and a tetrasaccharide. It derives from a ribitol.
IUPAC name: (2S,3S,4R)-4-[(2S,3R,4R,5S,6S)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxypentane-1,2,3,5-tetrol
SMILES: C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch1][P][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][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][Ring1][Branch1][O][C@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C23H42O19/c1-6-11(29)19(17(35)22(37-6)38-8(3-25)12(30)7(28)2-24)41-23-18(36)20(14(32)10(5-27)40-23)42-21-16(34)15(33)13(31)9(4-26)39-21/h6-36H,2-5H2,1H3/t6-,7-,8+,9+,10+,11-,12-,13-,14+,15-,16+,17+,18+,19+,20-,21+,22-,23+/m0/s1
Topological polar surface area: 318.0
XLogP: -7.3
The molecule is a biladiene that is the 15-oxo derivative of beta-bilirubin. It is a member of biladienes and a dicarboxylic acid. It is a conjugate acid of a 15-oxo-beta-bilirubin(2-).
IUPAC name: 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[4-ethenyl-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoic acid
SMILES: C=CC1=C(C)/C(=C/c2[nH]c(C(=O)c3[nH]c(/C=C4\N=C(O)C(C)=C4CCC(=O)O)c(CCC(=O)O)c3C)c(C)c2C=C)N=C1O
SELFIES: [C][=C][C][=C][Branch1][C][C][/C][=Branch2][Branch1][S][=C][/C][NH1][C][Branch2][Ring2][#C][C][=Branch1][C][=O][C][NH1][C][Branch2][Ring1][=Branch1][/C][=C][\N][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring2][Ring1][#Branch1][C][=C][Branch1][C][C][C][=Ring2][Ring1][S][C][=C][N][=C][Ring2][Ring2][=Branch2][O]
InChI: InChI=1S/C33H34N4O7/c1-7-19-16(4)29(34-24(19)13-23-15(3)20(8-2)33(44)36-23)31(42)30-17(5)21(9-11-27(38)39)25(35-30)14-26-22(10-12-28(40)41)18(6)32(43)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/b23-13-,26-14-
Topological polar surface area: 181.0
XLogP: 2.9