introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is one of a pair of phellandrene cyclic monoterpene double-bond isomers in which both double bonds are endocyclic (cf. alpha-phellandrene, where one of them is exocyclic). It has a role as a volatile oil component, a plant metabolite and an antimicrobial agent. It is a phellandrene and a cyclohexadiene.
IUPAC name: 2-methyl-5-propan-2-ylcyclohexa-1,3-diene
SMILES: CC1=CCC(C(C)C)C=C1
SELFIES: [C][C][=C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3
Topological polar surface area: 0.0
XLogP: 3.2
The molecule is the conjugate base of limonin 17-beta-D-glucoside arising from deprotonation of the carboxy group. It is a 5-oxo monocarboxylic acid anion, an epoxy monocarboxylic acid and a beta-D-glucoside. It is a conjugate base of a limonin 17-beta-D-glucoside.
IUPAC name: (1R,2R,2'S,5S,6R,7R,10R,13S)-5-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,7,11,11-tetramethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylate
SMILES: CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@](C)([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]4(O[C@@H]4C(=O)[O-])[C@]2(C)C(=O)C[C@@H]13
SELFIES: [C][C][Branch1][C][C][O][C@H1][C][C][=Branch1][C][=O][O][C][C@][Ring1][#Branch1][C@H1][C][C][C@@][Branch1][C][C][Branch2][Ring1][S][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][C][=C][O][C][=Ring1][Branch1][C@@][Branch1][#Branch2][O][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][O-1][C@][Ring2][Ring1][=C][Branch1][C][C][C][=Branch1][C][=O][C][C@@H1][Ring2][Ring2][=N][Ring2][Ring2][Ring2]
InChI: InChI=1S/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/p-1/t15-,16+,17+,19+,21-,22+,23-,24+,25-,27+,29+,30+,31-,32-/m1/s1
Topological polar surface area: 218.0
XLogP: 0.0
The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid. It derives from a 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid.
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanethioate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC[C@@H]1C(=O)CC[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][C@@H1][C][=Branch1][C][=O][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][N][Ring1][#Branch1]
InChI: InChI=1S/C34H52N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-19,21,26-28,32,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/t18-,19-,21+,26+,27+,28-,32+,34-/m0/s1
Topological polar surface area: 423.0
XLogP: -5.0
The molecule is an Aspidosperma alkaloid with molecular formula C21H24N2O3 found in the roots of Madagascar periwinkle (Catharanthus roseus, formerly known as Vinca rosea). It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a methyl ester, an epoxide and an Aspidosperma alkaloid. It is a conjugate base of a lochnericine(1+).
IUPAC name: methyl (1R,12S,13R,15S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
SMILES: CC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]34CCN(C[C@@H]3O[C@@H]31)[C@@H]24
SELFIES: [C][C][C@@][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][=Branch2][C][C][N][Branch1][#Branch2][C][C@@H1][O][C@@H1][Ring1][Ring1][Ring2][Ring1][#Branch1][C@@H1][Ring2][Ring1][Branch2][Ring1][=Branch2]
InChI: InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/t15-,17-,19-,20+,21-/m0/s1
Topological polar surface area: 54.1
XLogP: 2.5
The molecule is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an organic cation.
IUPAC name: [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium
SMILES: CCN=c1cc2oc3cc([NH2+]CC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C
SELFIES: [C][C][N][=C][C][=C][O][C][=C][C][Branch1][Ring2][NH2+1][C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][C]
InChI: InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3/p+1
Topological polar surface area: 61.5
XLogP: 5.1
The molecule is a methyl-branched fatty acid that is heptadecanoic acid (margaric acid) substituted by a methyl group at position 16. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a heptadecanoic acid.
IUPAC name: 16-methylheptadecanoic acid
SMILES: CC(C)CCCCCCCCCCCCCCC(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
Topological polar surface area: 37.3
XLogP: 7.2
The molecule is an organophosphate oxoanion that is the dianion of sedoheptulose 7-phosphate arising from deprotonation of both OH groups from the phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a sedoheptulose 7-phosphate.
IUPAC name: [(2R,3R,4R,5S)-2,3,4,5,7-pentahydroxy-6-oxoheptyl] phosphate
SMILES: O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
SELFIES: [O][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/p-2/t4-,5-,6-,7+/m1/s1
Topological polar surface area: 191.0
XLogP: -5.1
The molecule is a monocarboxylic acid anion that is the dianion of phosphonoacetic acid arising from deprotonation of the carboxylic acid and partial depronation of the phosphate. It is a conjugate base of a phosphonoacetic acid.
IUPAC name: 2-[hydroxy(oxido)phosphoryl]acetate
SMILES: O=C([O-])CP(=O)([O-])O
SELFIES: [O][=C][Branch1][C][O-1][C][P][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-2
Topological polar surface area: 101.0
XLogP: -1.4
The molecule is a (methylsulfinyl)benzene that has R configuration at the chiral sulfur. It is an enantiomer of a (S)-methyl phenyl sulfoxide.
IUPAC name: [(R)-methylsulfinyl]benzene
SMILES: C[S@@](=O)c1ccccc1
SELFIES: [C][S@@][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3/t9-/m1/s1
Topological polar surface area: 36.3
XLogP: 0.6
The molecule is an emericellamide derived from N-[(3S,4S)-3-hydroxy-4-methyldodecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group.
IUPAC name: (3S,6S,9S,12S,19S)-19-[(2S)-decan-2-yl]-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILES: CCCCCCCC[C@H](C)[C@@H]1CC(O)=NCC(O)=N[C@@H](C(C)C)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(=O)O1
SELFIES: [C][C][C][C][C][C][C][C][C@H1][Branch1][C][C][C@@H1][C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][Ring2][Ring2][C]
InChI: InChI=1S/C32H57N5O7/c1-9-10-11-12-13-14-15-21(6)25-17-26(38)33-18-27(39)37-28(20(4)5)31(42)36-24(16-19(2)3)30(41)34-22(7)29(40)35-23(8)32(43)44-25/h19-25,28H,9-18H2,1-8H3,(H,33,38)(H,34,41)(H,35,40)(H,36,42)(H,37,39)/t21-,22-,23-,24-,25-,28-/m0/s1
Topological polar surface area: 172.0
XLogP: 5.4
The molecule is an epoxide carrying methyl and vinyl substituents at position 2 (the R-enantiomer). It is an epoxide and an olefinic compound.
IUPAC name: (2R)-2-ethenyl-2-methyloxirane
SMILES: C=C[C@]1(C)CO1
SELFIES: [C][=C][C@][Branch1][C][C][C][O][Ring1][Ring2]
InChI: InChI=1S/C5H8O/c1-3-5(2)4-6-5/h3H,1,4H2,2H3/t5-/m1/s1
Topological polar surface area: 12.5
XLogP: 0.7
The molecule is a 1,2-diacyl-sn-glycero-3-phosphate in which the acyl groups at positions 1 and 2 are specified as hexanoyl. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a hexanoate ester.
IUPAC name: [(2R)-2-hexanoyloxy-3-phosphonooxypropyl] hexanoate
SMILES: CCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][=Branch1][C][=O][C][C][C][C][C]
InChI: InChI=1S/C15H29O8P/c1-3-5-7-9-14(16)21-11-13(12-22-24(18,19)20)23-15(17)10-8-6-4-2/h13H,3-12H2,1-2H3,(H2,18,19,20)/t13-/m1/s1
Topological polar surface area: 119.0
XLogP: 2.1
The molecule is an icosatrienoic acid with three cis-double bonds at positions 5, 8 and 11. It is a conjugate acid of a (5Z,8Z,11Z)-icosatrienoate.
IUPAC name: (5Z,8Z,11Z)-icosa-5,8,11-trienoic acid
SMILES: CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)/b10-9-,13-12-,16-15-
Topological polar surface area: 37.3
XLogP: 7.0
The molecule is a methoxyflavanone that is flavanone substituted by methoxy groups at positions 5, 7 and 4' and a hydroxy group at position 6. It is a monohydroxyflavanone and a member of 4'-methoxyflavanones. It derives from a flavanone.
IUPAC name: 6-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILES: COc1ccc(C2CC(=O)c3c(cc(OC)c(O)c3OC)O2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][C][C][=Branch1][C][=O][C][=C][Branch1][S][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][O][Ring1][S][C][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C18H18O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)17(20)18(16)23-3/h4-7,9,13,20H,8H2,1-3H3
Topological polar surface area: 74.2
XLogP: 2.5
The molecule is a nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-3-keto-alpha-D-glucose It is a conjugate base of an UDP-3-keto-alpha-D-glucose.
IUPAC name: [(2R,3S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: O=C1[C@@H](O)[C@@H](OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H]1O
SELFIES: [O][=C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O-1][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C15H22N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-9,11-14,18,20-21,23-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8-,9-,11-,12-,13-,14-/m1/s1
Topological polar surface area: 294.0
XLogP: -6.0
The molecule is a hydrate that is the monohydrate form of iron(3+) sulfate. It has a role as a mordant, a catalyst and an astringent. It contains an iron(3+) sulfate.
IUPAC name: iron(3+);trisulfate;hydrate
SMILES: O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Fe+3].[Fe+3]
SELFIES: [O].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[Fe+3].[Fe+3]
InChI: InChI=1S/2Fe.3H2O4S.H2O/c;;3*1-5(2,3)4;/h;;3*(H2,1,2,3,4);1H2/q2*+3;;;;/p-6
Topological polar surface area: 267.0
The molecule is a ketotetrose phosphate that is D-erythrulose carrying a phosphono substituent at position O-4. It has a role as a bacterial metabolite. It derives from a D-erythrulose. It is a conjugate acid of a D-erythrulose 4-phosphate(2-). It is an enantiomer of a L-erythrulose 4-phosphate.
IUPAC name: [(2R)-2,4-dihydroxy-3-oxobutyl] dihydrogen phosphate
SMILES: O=C(CO)[C@H](O)COP(=O)(O)O
SELFIES: [O][=C][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h4-5,7H,1-2H2,(H2,8,9,10)/t4-/m1/s1
Topological polar surface area: 124.0
XLogP: -3.1
The molecule is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a ethyl group at position 9, methoxy group at position 7 and a methyl group at position 1. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is an aromatic ether, a semisynthetic derivative and a member of beta-carbolines. It derives from a harmine.
IUPAC name: 9-ethyl-7-methoxy-1-methylpyrido[3,4-b]indole
SMILES: CCn1c2cc(OC)ccc2c2ccnc(C)c21
SELFIES: [C][C][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][Ring1][S]
InChI: InChI=1S/C15H16N2O/c1-4-17-14-9-11(18-3)5-6-12(14)13-7-8-16-10(2)15(13)17/h5-9H,4H2,1-3H3
Topological polar surface area: 27.0
XLogP: 3.8
The molecule is a carbohydrazide obtained by formal condensation of one of the carboxy groups from butylmalonic acid with the hydrazino group of 1,2-diphenylhydrazine. Used (as its calcium semihydrate) for treatment of rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug and an antipyretic. It is a monocarboxylic acid and a carbohydrazide. It derives from a malonic acid. It is a conjugate acid of a bumadizone(1-).
IUPAC name: 2-[anilino(phenyl)carbamoyl]hexanoic acid
SMILES: CCCCC(C(=O)O)C(=O)N(Nc1ccccc1)c1ccccc1
SELFIES: [C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)
Topological polar surface area: 69.6
XLogP: 4.9
The molecule is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',5-dihydroxy-3,4',7-trimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3',5-dihydroxy-3,4',7-trimethoxyflavone.
IUPAC name: 2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4-oxochromen-5-olate
SMILES: COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c([O-])c3)oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][=C][Branch1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O-1][=C][Ring1][=Branch2][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3/p-1
Topological polar surface area: 97.3
XLogP: 3.2
The molecule is an organic cation that is the conjugate acid of laudanine, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a laudanine.
IUPAC name: 5-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenol
SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CC[NH+]2C)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][NH1+1][Ring1][=C][C][C][=C][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/p+1
Topological polar surface area: 52.4
XLogP: 3.3
The molecule is the beta configuration has been determined in Fiecchi et al (1981) J. Org. Chem. DOI:10.1021/jo00320a061. for kermesic acid
IUPAC name: 7-carboxy-6-hydroxy-8-methyl-9,10-dioxo-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,3-diolate
SMILES: Cc1c(C(=O)O)c([O-])cc2c1C(=O)c1c(cc([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1O)C2=O
SELFIES: [C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O-1][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][Branch2][Ring2][C][C][=C][Branch1][C][O-1][C][Branch2][Ring1][Ring2][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][Ring2][Ring1][C][O][C][Ring2][Ring1][Branch2][=O]
InChI: InChI=1S/C22H20O12/c1-5-11-6(2-8(24)12(5)22(32)33)15(26)7-3-9(25)14(18(29)13(7)17(11)28)21-20(31)19(30)16(27)10(4-23)34-21/h2-3,10,16,19-21,23-25,27,29-31H,4H2,1H3,(H,32,33)/p-2/t10-,16-,19+,20-,21+/m1/s1
Topological polar surface area: 228.0
XLogP: 1.1
The molecule is a 4-dodecyl-2,5-dimethylmorpholine in which the stereocentre adjacent to the oxygen has R configuration, whilst that adjacent to the nitrogen has S configuration. It is an enantiomer of a (2S,5R)-4-dodecyl-2,5-dimethylmorpholine.
IUPAC name: (2R,5S)-4-dodecyl-2,5-dimethylmorpholine
SMILES: CCCCCCCCCCCCN1C[C@@H](C)OC[C@@H]1C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][N][C][C@@H1][Branch1][C][C][O][C][C@@H1][Ring1][#Branch1][C]
InChI: InChI=1S/C18H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-18(3)20-16-17(19)2/h17-18H,4-16H2,1-3H3/t17-,18+/m0/s1
Topological polar surface area: 12.5
XLogP: 6.3
The molecule is a tertiary amino compound that is propylamine which is substituted at position 3 by a pyridin-2-yl group and a p-chlorophenyl group and in which the hydrogens attached to the nitrogen are replaced by methyl groups. A histamine H1 antagonist, it is used to relieve the symptoms of hay fever, rhinitis, urticaria, and asthma. It has a role as a H1-receptor antagonist, an antipruritic drug, a histamine antagonist, a serotonin uptake inhibitor, an antidepressant and an anti-allergic agent. It is a tertiary amino compound, a member of monochlorobenzenes and a member of pyridines.
IUPAC name: 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine
SMILES: CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
SELFIES: [C][N][Branch1][C][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1]
InChI: InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3
Topological polar surface area: 16.1
XLogP: 3.4
The molecule is a member of the class of bilenes that is 1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(2)-dione which is substituted at positions 2, 8, 13 and 18 by methyl groups and at positions 1, 3, 12 and 17 by carboxy, 2-carboxyethyl, ethyl and vinyl groups, respectively (the 1S,2S,3S diastereoisomer). It has a role as a luciferin. It is a member of bilenes, an oxo dicarboxylic acid, an amino dicarboxylic acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a dinoflagellate luciferin(1-).
IUPAC name: (2S,3S,4S,5Z)-4-(2-carboxyethyl)-5-[2-[[5-[(3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidine-2-carboxylic acid
SMILES: C=CC1=C(C)C(O)=NC1Cc1[nH]c(Cc2[nH]c3c(c2C)C(=O)C/C3=C2/N[C@H](C(=O)O)[C@@H](C)[C@@H]2CCC(=O)O)c(CC)c1C
SELFIES: [C][=C][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][#Branch1][C][C][NH1][C][Branch2][Ring2][N][C][C][NH1][C][=C][Branch1][Branch1][C][=Ring1][Branch1][C][C][=Branch1][C][=O][C][/C][Ring1][Branch2][=C][/N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][C][=Branch1][C][=O][O][=C][Branch1][Ring1][C][C][C][=Ring2][Ring1][S][C]
InChI: InChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/b30-21-/t15-,20-,25?,29-/m0/s1
Topological polar surface area: 164.0
XLogP: 3.1
The molecule is a member of N-acylneuraminates. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a N-glycoloylneuraminic acid.
IUPAC name: (4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILES: O=C(O)C1(O)C[C@H](O)[C@@H](N=C([O-])CO)[C@H]([C@H](O)[C@H](O)CO)O1
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][Branch2][N][=C][Branch1][C][O-1][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring1]
InChI: InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/p-1/t4-,5+,7+,8+,9+,11?/m0/s1
Topological polar surface area: 200.0
XLogP: -3.5
The molecule is a hexosamine that is D-lyxopyranose in which the anomeric hydroxy group has been replaced by an amino group It has a role as a plant metabolite. It derives from a D-lyxopyranose.
IUPAC name: (3S,4S,5R)-2-aminooxane-3,4,5-triol
SMILES: NC1OC[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [N][C][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O]
InChI: InChI=1S/C5H11NO4/c6-5-4(9)3(8)2(7)1-10-5/h2-5,7-9H,1,6H2/t2-,3+,4+,5?/m1/s1
Topological polar surface area: 95.9
XLogP: -2.8
The molecule is a member of the class of allenes that is penta-3,4-dienoic acid carrying an additional oxo substituent at position 2 It is a member of allenes, an enone and a 2-oxo monocarboxylic acid.
IUPAC name: 2-oxopent-4-enoate
SMILES: C=C[CH+]C(=O)C(=O)[O-]
SELFIES: [C][=C][CH1+1][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H4O3/c1-2-3-4(6)5(7)8/h2-3H,1H2
Topological polar surface area: 57.2
XLogP: 1.1
The molecule is an S-glycosyl compound that consists of 4-aminothiophenol having a beta-lactosyl moiety attached to the sulfur via a thioglycosidic bond. It derives from a beta-lactose.
IUPAC name: (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-(4-aminophenyl)sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: Nc1ccc(S[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)cc1
SELFIES: [N][C][=C][C][=C][Branch2][Ring2][#Branch2][S][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][=C][Ring2][Ring1][=N]
InChI: InChI=1S/C18H27NO10S/c19-7-1-3-8(4-2-7)30-18-15(26)13(24)16(10(6-21)28-18)29-17-14(25)12(23)11(22)9(5-20)27-17/h1-4,9-18,20-26H,5-6,19H2/t9-,10-,11+,12+,13-,14-,15-,16-,17+,18+/m1/s1
Topological polar surface area: 221.0
XLogP: -2.5
The molecule is an S-alkylsulfenic acid in which the alkyl group is specified as allyl. It has a role as a radical scavenger and a plant metabolite.
IUPAC name: 3-hydroxysulfanylprop-1-ene
SMILES: C=CCSO
SELFIES: [C][=C][C][S][O]
InChI: InChI=1S/C3H6OS/c1-2-3-5-4/h2,4H,1,3H2
Topological polar surface area: 45.5
XLogP: 0.6