introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a sesquiterpene lactone obtained by regioselective Bayer-Villiger oxidation of 1-deoxy-11-oxopentalenic acid. It has a role as a metabolite. It is a monocarboxylic acid, an organic heterotricyclic compound and a sesquiterpene lactone. It is a conjugate acid of a neopentalenolactone D(1-).
IUPAC name: (1S,4aR,6aS,9aR)-1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylic acid
SMILES: C[C@@H]1OC(=O)C[C@H]2C(C(=O)O)=C[C@@H]3CC(C)(C)C[C@]312
SELFIES: [C][C@@H1][O][C][=Branch1][C][=O][C][C@H1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C@][Ring1][#Branch1][Ring2][Ring1][C][Ring1][=N]
InChI: InChI=1S/C15H20O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/t8-,9+,11-,15+/m0/s1
Topological polar surface area: 63.6
XLogP: 2.2
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively. It is a tautomer of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] octadecanoate
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN
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][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1
Topological polar surface area: 134.0
XLogP: 11.3
The molecule is an acetylspermidine that is 1,8-diamino-4-azaoctane in which one of the hydrogens of the amino group attached to C-8 is replaced by an acetyl group. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate base of a N(8)-acetylspermidinium(2+).
IUPAC name: N-[4-(3-aminopropylamino)butyl]acetamide
SMILES: CC(O)=NCCCCNCCCN
SELFIES: [C][C][Branch1][C][O][=N][C][C][C][C][N][C][C][C][N]
InChI: InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)
Topological polar surface area: 67.2
XLogP: -0.8
The molecule is a biflavonoid that is the 7,4',7''-trimethyl ether derivative of robustaflavone. Isolated from Selaginella doederleinii, it exhibits cytotoxic activity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a biflavonoid, a hydroxyflavone, a methoxyflavone and a ring assembly. It derives from a robustaflavone.
IUPAC name: 5-hydroxy-6-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
SMILES: COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(OC)cc5oc(-c6ccc(O)cc6)cc(=O)c5c4O)c3)oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch2][Branch1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][Branch1][C][=C][Branch1][Ring1][O][C][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][C][Ring1][=C][=C][Ring2][Ring1][Ring2][O][=C][Ring2][Ring1][=N][O][C][Ring2][Ring2][Ring2][=C][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C33H24O10/c1-39-19-11-21(35)31-22(36)13-26(43-28(31)12-19)17-6-9-24(40-2)20(10-17)30-27(41-3)15-29-32(33(30)38)23(37)14-25(42-29)16-4-7-18(34)8-5-16/h4-15,34-35,38H,1-3H3
Topological polar surface area: 141.0
XLogP: 6.0
The molecule is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-diene-2,8-dione carrying two additional tert-butyl substituents at positions 7 and 9. It is an oxaspiro compound, a lactone, an enone and a cyclic ketone.
IUPAC name: 7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione
SMILES: CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)CCC(=O)O2
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][P][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][=O][C][C][C][=Branch1][C][=O][O][Ring1][=C]
InChI: InChI=1S/C17H24O3/c1-15(2,3)11-9-17(8-7-13(18)20-17)10-12(14(11)19)16(4,5)6/h9-10H,7-8H2,1-6H3
Topological polar surface area: 43.4
XLogP: 3.8
The molecule is the L-enantiomer of threoninium. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a L-threonine. It is an enantiomer of a D-threoninium.
IUPAC name: [(1S,2R)-1-carboxy-2-hydroxypropyl]azanium
SMILES: C[C@@H](O)[C@H]([NH3+])C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p+1/t2-,3+/m1/s1
Topological polar surface area: 85.2
XLogP: -2.9
The molecule is an enanthate ester and a sterol ester. It has a role as an androgen. It derives from a testosterone.
IUPAC name: [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
SMILES: CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1
Topological polar surface area: 43.4
XLogP: 6.3
The molecule is an organic heterotricyclic compound that is the toxic principle in Laburnum seeds and is found in many members of the Fabaceae (legume, pea or bean) family. An acetylcholine agonist, it is widely used throughout Eastern Europe as an aid to giving up smoking. It has a role as a nicotinic acetylcholine receptor agonist, a phytotoxin and a plant metabolite. It is an alkaloid, an organic heterotricyclic compound, a secondary amino compound, a lactam and a bridged compound.
IUPAC name: (1R,9S)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILES: O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
SELFIES: [O][=C][C][=C][C][=C][N][Ring1][=Branch1][C][C@@H1][C][N][C][C@H1][Ring1][Branch2][C][Ring1][=Branch1]
InChI: InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1
Topological polar surface area: 32.299
XLogP: 0.2
The molecule is an oxonium betaine obtained by deprotonation of the hydroxy group at the 5 position of malvidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is a conjugate base of a malvidin 3-O-beta-D-glucoside.
IUPAC name: 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-one
SMILES: COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][=Branch2][C][O][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Ring1][Branch2][=C][C][=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][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S][O]
InChI: InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,26-30H,8H2,1-2H3/t17-,19-,20+,21-,23-/m1/s1
Topological polar surface area: 185.0
XLogP: -0.9
The molecule is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-isopropylmalic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a 2-isopropylmalate and a dicarboxylic acid dianion. It derives from a succinate(2-). It is a conjugate base of a 2-isopropylmalic acid.
IUPAC name: 2-hydroxy-2-propan-2-ylbutanedioate
SMILES: CC(C)C(O)(CC(=O)[O-])C(=O)[O-]
SELFIES: [C][C][Branch1][C][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2
Topological polar surface area: 101.0
XLogP: 1.1
The molecule is a glycosyloxyisoflavone that is genistein attached to a alpha-L-6-deoxy-talopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Kitasatospora kifunensis, it exhibits antifungal activity. It has a role as a metabolite, an antifungal agent, an anti-inflammatory agent and a NF-kappaB inhibitor. It is a glycosyloxyisoflavone, a hydroxyisoflavone and a monosaccharide derivative. It derives from a genistein.
IUPAC name: 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][Ring2][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][Ring1][=C][=C][Ring2][Ring1][Ring1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C21H20O9/c1-9-17(24)19(26)20(27)21(29-9)30-12-6-14(23)16-15(7-12)28-8-13(18(16)25)10-2-4-11(22)5-3-10/h2-9,17,19-24,26-27H,1H3/t9-,17+,19+,20+,21-/m0/s1
Topological polar surface area: 146.0
XLogP: 1.4
The molecule is the radioactive isotope of phosphorus with relative atomic mass 32.971725, half-life of 25.34 days and nuclear spin (1)/2.
IUPAC name: phosphane
SMILES: [33PH3]
SELFIES: [33PH3]
InChI: InChI=1S/H3P/h1H3/i1+2
Topological polar surface area: 0.0
XLogP: -0.1
The molecule is a secondary amino compound that is (S)-colchicine in which the N-acetyl group is replaced by an N-methyl group. Isolable from the autumn crocus, Colchicum autumnale, it is less toxic than colchicine and is used as an antineoplastic. It has a role as an antineoplastic agent and a microtubule-destabilising agent. It is an alkaloid and a secondary amino compound.
IUPAC name: (7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
SMILES: CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
SELFIES: [C][N][C@H1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch2][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1
Topological polar surface area: 66.0
XLogP: 1.4
The molecule is a tricarboxylic acid anion obtained by deprotonation of the three carboxy groups as well as the 5-hydroxy group of pyrroloquinoline quinol; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a pyrroloquinoline quinol and a pyrroloquinoline quinol(3-).
IUPAC name: 2-carboxy-4,5-dioxido-6H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylate
SMILES: O=C(O)c1cc2c([O-])c([O-])c3[nH]c(C(=O)[O-])cc(C(=O)[O-])c3c2n1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O-1][=C][NH1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][N][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch1]
InChI: InChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,16-18H,(H,19,20)(H,21,22)(H,23,24)/p-4
Topological polar surface area: 188.0
XLogP: 2.8
The molecule is a polymyxin having a 6-methylheptanoyl group at the amino terminus. It is a polymyxin and a peptide antibiotic.
IUPAC name: N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methylheptanamide
SMILES: CC(C)CCCCC(O)=N[C@@H](CCN)C(O)=N[C@H](C(O)=N[C@@H](CCN)C(O)=N[C@H]1CCN=C(O)[C@H]([C@@H](C)O)N=C(O)[C@H](CCN)N=C(O)[C@H](CCN)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](CCN)N=C1O)[C@@H](C)O
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring2][C][C][N][C][Branch1][C][O][=N][C@H1][Branch2][Branch2][Ring2][C][Branch1][C][O][=N][C@@H1][Branch1][Ring2][C][C][N][C][Branch1][C][O][=N][C@H1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Branch1][C][O][C@H1][Branch1][Ring2][C][C][N][N][=C][Branch1][C][O][C@H1][Branch1][Ring2][C][C][N][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][Ring2][C][C][N][N][=C][Ring2][Ring2][P][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C52H98N16O13/c1-27(2)11-9-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-28(3)4)66-50(79)39(26-29(5)6)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)/t30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+/m1/s1
Topological polar surface area: 491.0
XLogP: -3.3
The molecule is a 1-ribosylimidazole that is 5-aminoimidazole in which the hydrogen at position 1 has been replaced by a beta-D-ribofuranosyl group. It is a 1-ribosylimidazole, a primary amino compound, a ribonucleoside and an aminoimidazole. It is a conjugate base of a 5-aminoimidazol-3-ium ribonucleoside.
IUPAC name: (2R,3R,4S,5R)-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES: Nc1cncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [N][C][=C][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C8H13N3O4/c9-5-1-10-3-11(5)8-7(14)6(13)4(2-12)15-8/h1,3-4,6-8,12-14H,2,9H2/t4-,6-,7-,8-/m1/s1
Topological polar surface area: 114.0
XLogP: -1.9
The molecule is an ammonium ion derivative that is the conjugate acid of (S)-methcathinone obtained from the protonation of the amino group. It is the major species at pH 7.3. It is a conjugate acid of a (S)-methcathinone. It is an enantiomer of a (R)-methcathinone(1+).
IUPAC name: methyl-[(2S)-1-oxo-1-phenylpropan-2-yl]azanium
SMILES: C[NH2+][C@@H](C)C(=O)c1ccccc1
SELFIES: [C][NH2+1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3/p+1/t8-/m0/s1
Topological polar surface area: 33.7
XLogP: 1.6
The molecule is a monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 3-chloroacrylic acid. It is a conjugate base of a 3-chloroacrylic acid.
IUPAC name: (E)-3-chloroprop-2-enoate
SMILES: O=C([O-])/C=C/Cl
SELFIES: [O][=C][Branch1][C][O-1][/C][=C][/Cl]
InChI: InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/p-1/b2-1+
Topological polar surface area: 40.1
XLogP: 1.3
The molecule is a 4-phosphothreonic acid derived from D-threonic acid. It derives from a D-threonic acid. It is a conjugate acid of a 4-O-phosphonato-D-threonate(3-). It is an enantiomer of a 4-phospho-L-threonic acid.
IUPAC name: (2S,3R)-2,3-dihydroxy-4-phosphonooxybutanoic acid
SMILES: O=C(O)[C@@H](O)[C@H](O)COP(=O)(O)O
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3+/m1/s1
Topological polar surface area: 145.0
XLogP: -3.2
The molecule is a ubiquinol in which the polyprenyl substituent is hexaprenyl. It has a role as a Saccharomyces cerevisiae metabolite. It is an ubiquinol and a polyprenylhydroquinone.
IUPAC name: 2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
SMILES: COc1c(O)c(C)c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(O)c1OC
SELFIES: [C][O][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Branch2][Ring2][O][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][Ring2][Ring2][#Branch1][O][C]
InChI: InChI=1S/C39H60O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26,40-41H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+
Topological polar surface area: 58.9
XLogP: 12.7
The molecule is a 2-oxo monocarboxylic acid. It derives from a hex-4-enoic acid. It is a conjugate acid of a 2-oxohex-4-enoate.
IUPAC name: (E)-2-oxohex-4-enoic acid
SMILES: C/C=C/CC(=O)C(=O)O
SELFIES: [C][/C][=C][/C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2+
Topological polar surface area: 54.4
XLogP: 0.6
The molecule is a phenolate anion obtained by deprotonation of the 4'-hydroxy group of licodione. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a licodione.
IUPAC name: 4-[3-(2,4-dihydroxyphenyl)-3-oxopropanoyl]phenolate
SMILES: O=C(CC(=O)c1ccc(O)cc1O)c1ccc([O-])cc1
SELFIES: [O][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C15H12O5/c16-10-3-1-9(2-4-10)13(18)8-15(20)12-6-5-11(17)7-14(12)19/h1-7,16-17,19H,8H2/p-1
Topological polar surface area: 97.7
XLogP: 3.1
The molecule is a triterpenoid that is decahydronaphthalene substituted by methyl groups at positions 1, 1, 4a and 6, hydroxy groups at positions 2 and 6 and a (6E,10E)-2,6,10-trimethyltrideca-2,6,10-trien-13-yl group at position 5. Isolated from resinous exudate of Pistacia lentiscus and Commiphora mukul, it exhibits cytotoxicity towards prostrate cancers. It has a role as a plant metabolite. It is a triterpenoid, a carbobicyclic compound and a diol.
IUPAC name: (1R,2R,4aR,6S,8aS)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@H]1[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC[C@@]1(C)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@@][Ring1][=C][Branch1][C][C][O]
InChI: InChI=1S/C30H52O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-26-29(7)20-19-27(31)28(5,6)25(29)18-21-30(26,8)32/h12,14,16,25-27,31-32H,9-11,13,15,17-21H2,1-8H3/b23-14+,24-16+/t25-,26+,27-,29-,30+/m0/s1
Topological polar surface area: 40.5
XLogP: 8.5
The molecule is a branched amino heptasaccharide made up from two repeating (1->3)-linked N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl units that are in turn joined to an N-acetyl-beta-D-glucosamine residue via a (1->4)-linkage. It is an amino heptasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[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]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5N=C(C)O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3N=C(C)O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][#Branch1][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Branch1][P][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][#Branch2][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][Ring2][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][C@H1][Ring2][Ring2][=N][N][=C][Branch1][C][C][O][C@H1][Ring2][Branch1][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][=Branch1][S][O]
InChI: InChI=1S/C48H81N3O34/c1-11-24(60)32(68)34(70)45(73-11)84-40-39(29(65)18(8-54)78-47(40)80-36-20(10-56)75-42(72)21(31(36)67)49-13(3)57)83-44-23(51-15(5)59)37(27(63)17(7-53)77-44)81-48-41(85-46-35(71)33(69)25(61)12(2)74-46)38(28(64)19(9-55)79-48)82-43-22(50-14(4)58)30(66)26(62)16(6-52)76-43/h11-12,16-48,52-56,60-72H,6-10H2,1-5H3,(H,49,57)(H,50,58)(H,51,59)/t11-,12-,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-/m0/s1
Topological polar surface area: 571.0
XLogP: -11.7
The molecule is an S-acyl-4'-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-hexadecanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-hexadecanoyl-4'-phosphopantetheine.
IUPAC name: [(3R)-4-[[3-(2-hexadecanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)O
SELFIES: [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-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C27H53N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)39-21-20-28-23(30)18-19-29-26(33)25(32)27(2,3)22-37-38(34,35)36/h25,32H,4-22H2,1-3H3,(H,28,30)(H,29,33)(H2,34,35,36)/p-2/t25-/m0/s1
Topological polar surface area: 193.0
XLogP: 5.2
The molecule is a piperazinone that is piperazine-2,5-dione substituted by a hydroxymethyl group at position 3 and a benzyl group at position 6 which in turn is substituted by a prenyloxy group at position 4. It has been isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite. It is a piperazinone, an aromatic ether, a primary alcohol and a cyclic ketone.
IUPAC name: 3-(hydroxymethyl)-6-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione
SMILES: CC(C)=CCOc1ccc(CC2N=C(O)C(CO)N=C2O)cc1
SELFIES: [C][C][Branch1][C][C][=C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][N][=C][Branch1][C][O][C][Branch1][Ring1][C][O][N][=C][Ring1][=Branch2][O][C][=C][Ring1][P]
InChI: InChI=1S/C17H22N2O4/c1-11(2)7-8-23-13-5-3-12(4-6-13)9-14-16(21)19-15(10-20)17(22)18-14/h3-7,14-15,20H,8-10H2,1-2H3,(H,18,22)(H,19,21)
Topological polar surface area: 87.7
XLogP: 2.1
The molecule is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 3-methyl-N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic, a mu-opioid receptor agonist and a sedative. It is a member of piperidines and a monocarboxylic acid amide.
IUPAC name: N-[3-methyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide
SMILES: CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1C
SELFIES: [C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C]
InChI: InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3
Topological polar surface area: 23.6
XLogP: 4.5