introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose where the hydrogen of the anomeric OH group is substituted by a 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl group. It is a glycoside, a sulfone and a trisaccharide derivative.
IUPAC name: (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[3-hexadecylsulfonyl-2-(hexadecylsulfonylmethyl)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CS(=O)(=O)CCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Branch1][S][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C54H104O20S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-75(65,66)37-39(38-76(67,68)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-69-52-48(63)45(60)50(41(34-56)71-52)74-54-49(64)46(61)51(42(35-57)72-54)73-53-47(62)44(59)43(58)40(33-55)70-53/h39-64H,3-38H2,1-2H3/t40-,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51+,52-,53-,54+/m1/s1
Topological polar surface area: 343.0
XLogP: 8.2
The molecule is an acetate ester obtained from the formal condensation of acetic acid with the hydroxy group at position 1 of 6-[(8Z)-pentadec-8-en-1-yl]benzene-1,2,4-triol. Isolated from the dried fruits of Ardisia colorata, it exhibits scavenging activity towards DPPH radicals and cytotoxicity against murine breast cancer cell line, FM3A. It has a role as a metabolite, an antineoplastic agent and a radical scavenger. It is a member of resorcinols and an acetate ester. It derives from a 6-[(8Z)-pentadec-8-en-1-yl]benzene-1,2,4-triol.
IUPAC name: [2,4-dihydroxy-6-[(Z)-pentadec-8-enyl]phenyl] acetate
SMILES: CCCCCC/C=C\CCCCCCCc1cc(O)cc(O)c1OC(C)=O
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C23H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(25)18-22(26)23(20)27-19(2)24/h8-9,17-18,25-26H,3-7,10-16H2,1-2H3/b9-8-
Topological polar surface area: 66.8
XLogP: 7.9
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-aspartic acid with the amino group of L-methionine. It derives from a L-aspartic acid and a L-methionine.
IUPAC name: (3S)-3-amino-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid
SMILES: CSCC[C@H](N=C(O)[C@@H](N)CC(=O)O)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H16N2O5S/c1-17-3-2-6(9(15)16)11-8(14)5(10)4-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)/t5-,6-/m0/s1
Topological polar surface area: 155.0
XLogP: -4.1
The molecule is a steroid sulfate oxoanion that is the conjugate base of (3beta,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a (3beta,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate.
IUPAC name: [(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] sulfate
SMILES: C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)[O-])CC[C@@H]12
SELFIES: [C][C@][C][C][C@H1][Branch1][C][O][C][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C][C@@H1][Ring1][#C][Ring1][O]
InChI: InChI=1S/C19H32O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h12-17,20H,3-11H2,1-2H3,(H,21,22,23)/p-1/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1
Topological polar surface area: 95.0
XLogP: 3.7
The molecule is a 5-hydroxylysine consisting of D-lysine having an (R)-hydroxy group at the 5-position. It is an enantiomer of a threo-5-hydroxy-L-lysine.
IUPAC name: (2R,5R)-2,6-diamino-5-hydroxyhexanoic acid
SMILES: NC[C@H](O)CC[C@@H](N)C(=O)O
SELFIES: [N][C][C@H1][Branch1][C][O][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5-/m1/s1
Topological polar surface area: 110.0
XLogP: -4.2
The molecule is an N-substituted diamine that consists of 1,6-hexanediamine bearing a 2,4-dinitro-6-carboxyphenyl substituent. It is a C-nitro compound, a member of benzoic acids and a N-substituted diamine. It derives from a hexane-1,6-diamine.
IUPAC name: 2-(6-aminohexylamino)-3,5-dinitrobenzoic acid
SMILES: NCCCCCCNc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
SELFIES: [N][C][C][C][C][C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C13H18N4O6/c14-5-3-1-2-4-6-15-12-10(13(18)19)7-9(16(20)21)8-11(12)17(22)23/h7-8,15H,1-6,14H2,(H,18,19)
Topological polar surface area: 167.0
XLogP: -0.2
The molecule is the stable isotope of rubidium with relative atomic mass 86.909184, 27.9 atom percent natural abundance and nuclear spin 3/2.
IUPAC name: rubidium-87
SMILES: [87Rb]
SELFIES: [87Rb]
InChI: InChI=1S/Rb/i1+2
Topological polar surface area: 0.0
The molecule is a mycolic acid produced by Mycobacterium tuberculosis, the structure of which is tetracosanoic acid substituted at the alpha-carbon by a C55 chain which incorporates a hydroxy group at C-1, a cyclopropyl ring fused onto the C-16-C-17 bond, an oxo group at C-35 and a methyl group at C-36. It has a role as an antigen.
IUPAC name: 2-[1-hydroxy-15-[2-(19-methyl-18-oxooctatriacontyl)cyclopropyl]pentadecyl]tetracosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C81H158O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-30-34-41-47-53-59-65-71-78(81(84)85)80(83)73-67-61-55-49-43-37-36-40-46-52-58-64-70-77-74-76(77)69-63-57-51-45-39-33-29-27-31-35-42-48-54-60-66-72-79(82)75(3)68-62-56-50-44-38-32-28-25-21-19-17-15-13-11-9-7-5-2/h75-78,80,83H,4-74H2,1-3H3,(H,84,85)
Topological polar surface area: 74.6
XLogP: 37.7
The molecule is a saturated fatty aldehyde formally arising from reduction of the carboxylic acid group of undecanoic acid. It is a component of essential oils from citrus plants like Citrus reticulata. It has a role as an antimycobacterial drug, a volatile oil component and a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. It is a tautomer of an undec-1-en-1-ol.
IUPAC name: undecanal
SMILES: CCCCCCCCCCC=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][=O]
InChI: InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3
Topological polar surface area: 17.1
XLogP: 4.3
The molecule is a glycosyloxyflavone that is kaempferol attached to a beta-D-galactopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an alpha-L-rhamnoside, a beta-D-galactoside, a dihydroxyflavone and a glycosyloxyflavone. It derives from a kaempferol.
IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][N][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][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][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][#C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,23+,26-,27-/m0/s1
Topological polar surface area: 245.0
XLogP: -0.6
The molecule is an organic sodium salt having thioglycolate(1-) as the counterion. It has a role as a reducing agent. It contains a thioglycolate(1-).
IUPAC name: sodium;2-sulfanylacetate
SMILES: O=C([O-])CS.[Na+]
SELFIES: [O][=C][Branch1][C][O-1][C][S].[Na+1]
InChI: InChI=1S/C2H4O2S.Na/c3-2(4)1-5;/h5H,1H2,(H,3,4);/q;+1/p-1
Topological polar surface area: 41.1
The molecule is a purine nucleoside in which xanthine is attached to ribofuranose via a beta-N(9)-glycosidic bond. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of xanthosines and a purines D-ribonucleoside.
IUPAC name: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
SMILES: OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][=C][Branch1][C][O][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O]
InChI: InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
Topological polar surface area: 146.0
XLogP: -2.4
The molecule is a 17beta-hydroxy steroid that is testosterone bearing an additional hydroxy substituent at the 6beta-position. It has a role as an androgen, a Daphnia magna metabolite and a human metabolite. It is a 17beta-hydroxy steroid, an androstanoid, a 6beta-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a testosterone.
IUPAC name: (6R,8R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C][C@@H1][Branch1][C][O][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][N][C][C@@H1][Ring1][P][C][C][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18+,19-/m0/s1
Topological polar surface area: 57.5
XLogP: 2.0
The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo and carboxy groups of 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid. It is an organosulfonate oxoanion and a hydroxybenzoate. It is a conjugate base of a chromoxane cyanin R free acid.
IUPAC name: 5-[(Z)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfonatophenyl)methyl]-3-methyl-2-oxidobenzoate
SMILES: CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O
SELFIES: [C][C][=C][/C][=Branch2][Ring2][#Branch2][=C][Branch2][Ring1][=Branch1][\C][=C][C][Branch1][C][C][=C][Branch1][C][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring2][Ring1][#C][=O]
InChI: InChI=1S/C23H18O9S/c1-11-7-13(9-16(20(11)24)22(26)27)19(15-5-3-4-6-18(15)33(30,31)32)14-8-12(2)21(25)17(10-14)23(28)29/h3-10,24H,1-2H3,(H,26,27)(H,28,29)(H,30,31,32)/p-3/b19-14-
Topological polar surface area: 183.0
XLogP: 4.7
The molecule is a ketone that is hexan-2-one in which one of the hydrogens at position 5 is replaced by a hydroxy group. It is a ketone and a secondary alcohol.
IUPAC name: 5-hydroxyhexan-2-one
SMILES: CC(=O)CCC(C)O
SELFIES: [C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][O]
InChI: InChI=1S/C6H12O2/c1-5(7)3-4-6(2)8/h5,7H,3-4H2,1-2H3
Topological polar surface area: 37.3
XLogP: 0.0
The molecule is a monocarboxylic acid anion that is the conjugate base of 9-[(9Z)-hexadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-[(9Z)-hexadecenoyloxy]octadecanoic acid.
IUPAC name: 9-[(Z)-hexadec-9-enoyl]oxyoctadecanoate
SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C34H64O4/c1-3-5-7-9-11-12-13-14-15-16-18-23-27-31-34(37)38-32(28-24-20-17-10-8-6-4-2)29-25-21-19-22-26-30-33(35)36/h12-13,32H,3-11,14-31H2,1-2H3,(H,35,36)/p-1/b13-12-
Topological polar surface area: 66.4
XLogP: 13.9
The molecule is a monogalactosyldiacylglycerol 34:4 in which the 1- and 2-acyl groups are specified as oleoyl and (7Z,10Z,13Z)-hexadecatrienoyl respectively. It has a role as a Brassica napus metabolite.
IUPAC name: [(2S)-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
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][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][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C43H74O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,22,36-37,40-44,47-49H,3-5,7,9-11,13,15-16,20-21,23-35H2,1-2H3/b8-6-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1
Topological polar surface area: 152.0
XLogP: 10.3
The molecule is an imine that is 2-methyl-4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-amino-3-methylphenyl groups. The hydrochloride salt is the histological dye 'new fuchsin'. It has a role as a fluorochrome and a histological dye. It is an imine and a substituted aniline. It is a conjugate base of a new fuchsin(1+).
IUPAC name: 4-[(4-amino-3-methylphenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline
SMILES: CC1=CC(=C(c2ccc(N)c(C)c2)c2ccc(N)c(C)c2)C=CC1=N
SELFIES: [C][C][=C][C][=Branch2][Ring1][S][=C][Branch1][#C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][C][Ring2][Ring1][#Branch1][=N]
InChI: InChI=1S/C22H23N3/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18/h4-12,23H,24-25H2,1-3H3
Topological polar surface area: 75.9
XLogP: 4.4
The molecule is a salinosporamide in which the core (1R)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione skeleton is substituted at positions 1, 4, and 5 by (1S)-cyclohex-2-en-1-yl(hydroxy)methyl, 2-chloroethyl, and methyl groups, respectively (the 1R,4R,5S diastereoisomer). A potent proteasome inhibitor, it has attracted interest for potential use in the treatment of various cancers. It has a role as an antineoplastic agent and a proteasome inhibitor. It is a salinosporamide, an organochlorine compound, an organic heterobicyclic compound, a beta-lactone and a gamma-lactam.
IUPAC name: (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILES: C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)N=C(O)[C@@H]2CCCl
SELFIES: [C][C@@][O][C][=Branch1][C][=O][C@][Ring1][Branch1][Branch1][=N][C@@H1][Branch1][C][O][C@@H1][C][=C][C][C][C][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][Ring1][P][C][C][Cl]
InChI: InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11+,14+,15+/m1/s1
Topological polar surface area: 75.6
XLogP: 1.8
The molecule is a para-terphenyl that is the 3,3''-dihydroxy derivative of terphenyllin. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a para-terphenyl, a dimethoxybenzene and a member of catechols. It derives from a terphenyllin.
IUPAC name: 4-[4-(3,4-dihydroxyphenyl)-3-hydroxy-2,5-dimethoxyphenyl]benzene-1,2-diol
SMILES: COc1cc(-c2ccc(O)c(O)c2)c(OC)c(O)c1-c1ccc(O)c(O)c1
SELFIES: [C][O][C][=C][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][P][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C20H18O7/c1-26-17-9-12(10-3-5-13(21)15(23)7-10)20(27-2)19(25)18(17)11-4-6-14(22)16(24)8-11/h3-9,21-25H,1-2H3
Topological polar surface area: 120.0
XLogP: 3.3
The molecule is a substituted L-phenylalanyl-L-phenylalaninamide dipeptide. It is a potent inhibitor of protein tyrosine phosphatase. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is an amino acid amide and a dipeptide.
IUPAC name: [[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-amino-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
SMILES: CC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=N)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][O][C][C][=C][C][=C][Branch1][S][C][Branch1][C][F][Branch1][C][F][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][=N][C][=Branch1][C][=N][O]
InChI: InChI=1S/C21H24F2N3O6P/c1-13(27)25-18(12-14-5-3-2-4-6-14)20(29)26-17(19(24)28)11-15-7-9-16(10-8-15)21(22,23)33(30,31)32/h2-10,17-18H,11-12H2,1H3,(H2,24,28)(H,25,27)(H,26,29)(H2,30,31,32)/t17-,18-/m0/s1
Topological polar surface area: 159.0
XLogP: -0.4
The molecule is the conjugate acid of oleandomycin arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of an oleandomycin.
IUPAC name: [(2S,3R,4S,6R)-3-hydroxy-2-[[(3R,5S,6S,7R,8S,9R,12R,13R,14S,15R)-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-6-yl]oxy]-6-methyloxan-4-yl]-dimethylazanium
SMILES: CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H]([NH+](C)C)[C@H]3O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
SELFIES: [C][O][C@H1][C][C@H1][Branch2][=Branch1][=Branch2][O][C@H1][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][C][C][C@@][Branch1][Branch1][C][O][Ring1][Ring1][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Ring2][Ring2][Ring2][C][O][C@@H1][Branch1][C][C][C@@H1][Ring2][Ring2][=N][O]
InChI: InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/p+1/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1
Topological polar surface area: 167.0
XLogP: 2.6
The molecule is a mancude carbobicyclic parent consisting of a cycloheptatriene and cyclopentadiene rings. It has a role as a plant metabolite and a volatile oil component. It is an ortho-fused bicyclic arene, a member of azulenes and a mancude carbobicyclic parent.
IUPAC name: azulene
SMILES: c1ccc2cccc-2cc1
SELFIES: [C][=C][C][=C][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H
Topological polar surface area: 0.0
XLogP: 3.2
The molecule is a dicarboximide that is 3a,4,7,7a-tetrahydrophthalimide in which the hydrogen attached to the nitrogen is replaced by a trichloromethyl group. A non-systemic fungicide introduced in the 1950s, it is widely used for the control of fungal diseases in fruits, vegetables, and ornamental crops. It has a role as an antifungal agrochemical. It is a member of isoindoles, an organochlorine compound, an organosulfur compound and a phthalimide fungicide.
IUPAC name: 2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILES: O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl
SELFIES: [O][=C][C][C][C][=C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][S][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
InChI: InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2
Topological polar surface area: 62.7
XLogP: 2.4
The molecule is a member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by a 2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl group at position 12, hydroxy groups at positions 5 and 8 and geminal methyl groups at position 2. It is isolated from the stem bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecanoylphorbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cells. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, a member of pyranoxanthones, an epoxide and a secondary alcohol.
IUPAC name: 12-[2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-5,8-dihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one
SMILES: CC1(C)C=Cc2c(c(CC(O)[C@@H]3OC3(C)C)c3oc4ccc(O)cc4c(=O)c3c2O)O1
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][O][C][Branch1][#C][C][C][Branch1][C][O][C@@H1][O][C][Ring1][Ring1][Branch1][C][C][C][=C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][N][=C][Ring2][Ring1][Branch2][O][O][Ring2][Ring1][=C]
InChI: InChI=1S/C24H24O7/c1-23(2)8-7-12-18(27)17-19(28)13-9-11(25)5-6-16(13)29-21(17)14(20(12)30-23)10-15(26)22-24(3,4)31-22/h5-9,15,22,25-27H,10H2,1-4H3/t15?,22-/m0/s1
Topological polar surface area: 109.0
XLogP: 3.7
The molecule is a myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 2, 3, 4 and 6 as well as a diphospho group at position 5. It derives from a myo-inositol. It is a conjugate acid of a 5-diphospho-1D-myo-inositol 1,3,4,6-tetrakisphosphate(11-).
IUPAC name: [(2S,3R,5S,6R)-4-hydroxy-2,3,5,6-tetraphosphonooxycyclohexyl] phosphono hydrogen phosphate
SMILES: O=P(O)(O)O[C@@H]1C(O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)O)[C@H]1OP(=O)(O)O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C@@H1][C][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring2][Ring1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(29-36(23,24)30-35(20,21)22)5(28-34(17,18)19)3(1)26-32(11,12)13/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1?,2-,3+,4+,5-,6?
Topological polar surface area: 401.0
XLogP: -10.3