introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an acyl-CoA oxoanion that results from the removal of all four protons from the phosphate groups of 4,8-dimethylnonanoyl-CoA. Major species at pH 7.3. It is a multi-methyl-branched fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 4,8-dimethylnonanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(4,8-dimethylnonanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CC(C)CCCC(C)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(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-]
SELFIES: [C][C][Branch1][C][C][C][C][C][C][Branch1][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][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-1][O-1]
InChI: InChI=1S/C32H56N7O17P3S/c1-19(2)7-6-8-20(3)9-10-23(41)60-14-13-34-22(40)11-12-35-30(44)27(43)32(4,5)16-53-59(50,51)56-58(48,49)52-15-21-26(55-57(45,46)47)25(42)31(54-21)39-18-38-24-28(33)36-17-37-29(24)39/h17-21,25-27,31,42-43H,6-16H2,1-5H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-4/t20?,21-,25-,26-,27+,31-/m1/s1
Topological polar surface area: 400.0
XLogP: -1.9
The molecule is a lipoxin anion that is the conjugate base of 20-hydroxylipoxin A4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a lipoxin anion. It derives from a lipoxin A4(1-). It is a conjugate base of a 20-hydroxylipoxin A4.
IUPAC name: (5S,6R,7E,9E,11Z,13E,15S)-5,6,15,20-tetrahydroxyicosa-7,9,11,13-tetraenoate
SMILES: O=C([O-])CCC[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)CCCCCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][/C][=C][/C][=C][/C][=C][\C][=C][\C@@H1][Branch1][C][O][C][C][C][C][C][O]
InChI: InChI=1S/C20H32O6/c21-16-9-5-7-12-17(22)11-6-3-1-2-4-8-13-18(23)19(24)14-10-15-20(25)26/h1-4,6,8,11,13,17-19,21-24H,5,7,9-10,12,14-16H2,(H,25,26)/p-1/b3-1-,4-2+,11-6+,13-8+/t17-,18-,19+/m1/s1
Topological polar surface area: 121.0
XLogP: 2.2
The molecule is an amino acid zwitterion obtained from the transfer of a proton from the carboxy group to the amino group of L-dopa. Major microspecies at pH 7.3. It is an enantiomer of a D-dopa zwitterion. It is a tautomer of a L-dopa.
IUPAC name: (2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate
SMILES: N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
SELFIES: [N][C@@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
Topological polar surface area: 108.0
XLogP: -2.1
The molecule is a thiazolidinemonocarboxylic acid obtained via hydrolysis of the beta-lactam ring of amoxicillin. It has a role as an allergen. It is a conjugate acid of an amoxicilloate.
IUPAC name: (2R,4S)-2-[(R)-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-carboxymethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILES: CC1(C)S[C@H]([C@H](N=C(O)[C@H](N)c2ccc(O)cc2)C(=O)O)N[C@H]1C(=O)O
SELFIES: [C][C][Branch1][C][C][S][C@H1][Branch2][Ring1][=C][C@H1][Branch2][Ring1][Branch1][N][=C][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][N][C@H1][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H21N3O6S/c1-16(2)11(15(24)25)19-13(26-16)10(14(22)23)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,13,19-20H,17H2,1-2H3,(H,18,21)(H,22,23)(H,24,25)/t9-,10+,11+,13-/m1/s1
Topological polar surface area: 187.0
XLogP: -4.6
The molecule is a nucleobase analogue that is uracil substituted with a (3-hydroxypropyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.
IUPAC name: 6-(3-hydroxypropylamino)-5-(2-oxopropylideneamino)-1H-pyrimidine-2,4-dione
SMILES: CC(=O)C=Nc1c(O)nc(O)nc1NCCCO
SELFIES: [C][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][O][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][N][C][C][C][O]
InChI: InChI=1S/C10H14N4O4/c1-6(16)5-12-7-8(11-3-2-4-15)13-10(18)14-9(7)17/h5,15H,2-4H2,1H3,(H3,11,13,14,17,18)
Topological polar surface area: 120.0
XLogP: -0.8
The molecule is a flavone C-glycoside that is luteolin in which the hydrogen at position 2 has been replaced by a beta-D-glucosyl-(1->2)-alpha-L-arabinosyl residue. It has a role as a plant metabolite. It is a disaccharide derivative, a tetrahydroxyflavone, a polyphenol and a flavone C-glycoside. It derives from a luteolin.
IUPAC name: 2-(3,4-dihydroxyphenyl)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxychromen-4-one
SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
SELFIES: [O][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring2][Ring1][C@@H1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][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][O][C][Branch1][C][O][=C][Ring2][Ring2][Branch2][Ring2][Ring1][N]
InChI: InChI=1S/C26H28O15/c27-6-16-20(34)22(36)23(37)26(40-16)41-25-19(33)13(32)7-38-24(25)18-12(31)5-15-17(21(18)35)11(30)4-14(39-15)8-1-2-9(28)10(29)3-8/h1-5,13,16,19-20,22-29,31-37H,6-7H2/t13-,16+,19-,20+,22-,23+,24-,25+,26-/m0/s1
Topological polar surface area: 256.0
XLogP: -1.7
The molecule is a cyclodepsipeptide isolated from Lyngbya confervoides and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle.
IUPAC name: (2S,5S,8S,11S,15S)-5-benzyl-15-ethyl-2,6,9,11-tetramethyl-8-propan-2-yl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone
SMILES: CC[C@H]1CC(=O)O[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(O)=N[C@@H](C)c2nc(cs2)C(O)=N1
SELFIES: [C][C][C@H1][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][Branch1][C][O][=N][Ring2][Ring2][Branch2]
InChI: InChI=1S/C30H41N5O6S/c1-8-21-15-24(36)41-19(5)29(39)35(7)25(17(2)3)30(40)34(6)23(14-20-12-10-9-11-13-20)27(38)31-18(4)28-33-22(16-42-28)26(37)32-21/h9-13,16-19,21,23,25H,8,14-15H2,1-7H3,(H,31,38)(H,32,37)/t18-,19-,21-,23-,25-/m0/s1
Topological polar surface area: 166.0
XLogP: 3.5
The molecule is a galactotriose consisting of beta-D-galactopyranose, alpha-D-galactopyranose and D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a beta-D-Galp-(1->4)-alpha-D-Galp and an alpha-D-galactosyl-(1->3)-D-galactose.
IUPAC name: (3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)OC(O)[C@@H]3O)O[C@@H]2CO)[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][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][O][O][C@@H1][Ring2][Ring1][Ring2][C][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(22)9(24)11(26)17(31-4)33-14-6(3-21)32-18(12(27)10(14)25)34-15-8(23)5(2-20)30-16(29)13(15)28/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 benzenedicarboxylic acid that is isophthalic acid in which the hydrogen at position 2 is substituted by a hydroxy group. It is a hydroxybenzoic acid, a member of phenols and a benzenedicarboxylic acid. It derives from an isophthalic acid.
IUPAC name: 2-hydroxybenzene-1,3-dicarboxylic acid
SMILES: O=C(O)c1cccc(C(=O)O)c1O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][O]
InChI: InChI=1S/C8H6O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
Topological polar surface area: 94.8
XLogP: 1.1
The molecule is the organosulfonate oxoanion that is the dianionic form of the azo dye remazole orange-3R. It has a role as a dye. It is an organosulfonate oxoanion, an azo compound and a sulfone.
IUPAC name: 6-acetamido-4-hydroxy-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate
SMILES: CC([O-])=Nc1ccc2cc(S(=O)(=O)O)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c([O-])c2c1
SELFIES: [C][C][Branch1][C][O-1][=N][C][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch2][Ring1][S][N][=N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][S][=C][Branch1][C][O-1][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P]
InChI: InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33)/p-2
Topological polar surface area: 257.0
XLogP: 0.5
The molecule is an octadecatrienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of alpha-linolenic acid. It has a role as a human metabolite and a mouse metabolite. It is an alpha-linolenoyl bioconjugate and an octadecatrienoyl-CoA. It derives from an alpha-linolenic acid. It is a conjugate acid of an alpha-linolenoyl-CoA(4-).
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] (9Z,12Z,15Z)-octadeca-9,12,15-trienethioate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(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
SELFIES: [C][C][/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][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][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]
InChI: InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b6-5-,9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 389.0
XLogP: 0.5
The molecule is an N-substituted pyrraline formed via Maillard reaction of L-ornithine with glucose. It is a non-proteinogenic L-alpha-amino acid and a N-substituted pyrraline.
IUPAC name: (2S)-2-amino-5-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]pentanoic acid
SMILES: N[C@@H](CCCn1c(C=O)ccc1CO)C(=O)O
SELFIES: [N][C@@H1][Branch1][P][C][C][C][N][C][Branch1][Ring1][C][=O][=C][C][=C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H16N2O4/c12-10(11(16)17)2-1-5-13-8(6-14)3-4-9(13)7-15/h3-4,6,10,15H,1-2,5,7,12H2,(H,16,17)/t10-/m0/s1
Topological polar surface area: 106.0
XLogP: -3.3
The molecule is the 2-dehydro-3-deoxy derivative of D-galactonic acid. It has a role as an Escherichia coli metabolite. It is a ketoaldonic acid and a hexonic acid. It derives from a galactonic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-D-galactonate. It is an enantiomer of a 2-keto-3-deoxy-L-galactonic acid.
IUPAC name: (4R,5R)-4,5,6-trihydroxy-2-oxohexanoic acid
SMILES: O=C(O)C(=O)C[C@@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m1/s1
Topological polar surface area: 115.0
XLogP: -2.3
The molecule is a member of the class of resolvins that is resolvin D2 in which the 7-hydroxy group has undergone formal oxidation to the corresponding ketone. It has a role as a human xenobiotic metabolite. It is a diol, an enone, an oxo fatty acid, a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 7-oxoresolvin D2(1-).
IUPAC name: (4Z,8E,10Z,12E,14E,16R,17S,19Z)-16,17-dihydroxy-7-oxodocosa-4,8,10,12,14,19-hexaenoic acid
SMILES: CC/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\C(=O)C/C=C\CCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][/C][=C][/C][=C][/C][=C][\C][=C][\C][=Branch1][C][=O][C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H30O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,20-21,24-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t20-,21+/m0/s1
Topological polar surface area: 94.8
XLogP: 3.0
The molecule is a tertiary amino compound that is tamoxifen in which the phenyl group which is in a Z- relationship to the ethyl substituent is hydroxylated at the para- position. It is the active metabolite of tamoxifen. It has a role as an antineoplastic agent, an estrogen receptor antagonist and a metabolite. It is a tertiary amino compound and a member of phenols. It derives from a tamoxifen.
IUPAC name: 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
SELFIES: [C][C][/C][=Branch2][Ring1][P][=C][Branch1][N][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
Topological polar surface area: 32.7
XLogP: 6.8
The molecule is an organosulfonate oxoanion that is the conjugate base of 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid, obtained by deprotonation of the sulfo group. It is a conjugate base of a 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid.
IUPAC name: 3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate
SMILES: O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2O
SELFIES: [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring1][O][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][O-1][=C][Ring1][O][O]
InChI: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)/p-1
Topological polar surface area: 140.0
XLogP: 1.9
The molecule is a glycoside consisting of N-acetyl-D-galactosaminitol having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 3-position. It is a glycoside and a glycosyl alditol derivative. It derives from a N-acetyl-D-galactosaminitol.
IUPAC name: N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@H](CO)N=C(C)O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring2][#C][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][C][O][C@@H1][Ring2][Ring1][Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H40N2O16/c1-7(29)23-9(3-25)19(14(32)10(31)4-26)39-22-18(36)20(16(34)12(6-28)38-22)40-21-13(24-8(2)30)17(35)15(33)11(5-27)37-21/h9-22,25-28,31-36H,3-6H2,1-2H3,(H,23,29)(H,24,30)/t9-,10+,11+,12+,13+,14-,15-,16-,17+,18+,19+,20-,21+,22-/m0/s1
Topological polar surface area: 297.0
XLogP: -6.8
The molecule is a vetispirane sesquiterpenoid that is lubimin substituted by a hydroxy group at position 3. It has a role as a plant metabolite. It is a vetispirane sesquiterpenoid, an aldehyde and a diol. It derives from a lubimin.
IUPAC name: (3R,5S,6S,7R,8R,10S)-7,8-dihydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehyde
SMILES: C=C(C)[C@@H]1CC[C@]2(C1)[C@H](C)[C@@H](O)[C@H](O)C[C@@H]2C=O
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C@][Branch1][Ring2][C][Ring1][Branch1][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C@@H1][Ring1][#Branch2][C][=O]
InChI: InChI=1S/C15H24O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h8,10-14,17-18H,1,4-7H2,2-3H3/t10-,11-,12-,13-,14-,15+/m1/s1
Topological polar surface area: 57.5
XLogP: 2.4
The molecule is an isoquinoline alkaloid that is a dimer of 8-methoxydehydroanonaine. Isolated from the roots of Polyalthia debilis, it exhibits moderate antimalarial activity by inhibiting the growth of the malarial parasite Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is an isoquinoline alkaloid, an aromatic ether, an oxacycle, a biaryl, a member of isoquinolines and a ring assembly. It derives from a (-)-annonaine.
IUPAC name: 15-methoxy-13-(15-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaene
SMILES: COc1cccc2c1c(-c1c3c4c(cc5c(c4c4cccc(OC)c14)OCO5)CCN3)c1c3c(cc4c(c32)OCO4)CCN1
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][=Branch2][Ring1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][S][Ring1][Branch2][O][C][O][Ring1][=C][C][C][N][Ring2][Ring1][Branch1][=C][C][=C][Branch1][P][C][=C][C][=Branch1][#Branch1][=C][Ring1][=Branch1][Ring2][Ring1][S][O][C][O][Ring1][=Branch1][C][C][N][Ring1][=N]
InChI: InChI=1S/C36H28N2O6/c1-39-21-7-3-5-19-27(21)31(33-25-17(9-11-37-33)13-23-35(29(19)25)43-15-41-23)32-28-20(6-4-8-22(28)40-2)30-26-18(10-12-38-34(26)32)14-24-36(30)44-16-42-24/h3-8,13-14,37-38H,9-12,15-16H2,1-2H3
Topological polar surface area: 79.4
XLogP: 8.2
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 17,18-EETeTr, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion and an EpETE(1-). It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a 17(18)-EpETE.
IUPAC name: (5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoate
SMILES: CCC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][O][C][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/p-1/b5-3-,8-6-,11-9-,14-12-
Topological polar surface area: 52.7
XLogP: 5.4
The molecule is an arenesulfonic acid that is 2,5-dichloro-4-(pyrazol-1-yl)benzene-1-sulfonic acid in which the pyrazole ring is substituted by methyl, (4-sulfophenyl)diazenyl and hydroxy groups at positions 3, 4, and 5 respctively. The disodium salt is the biological stain 'lissamine fast yellow'. It has a role as an allergen, a food colouring and a histological dye. It is a member of azobenzenes, a member of pyrazoles, a dichlorobenzene, a heteroaryl hydroxy compound and an arenesulfonic acid. It is a conjugate acid of a lissamine fast yellow(2-).
IUPAC name: 2,5-dichloro-4-[5-methyl-3-oxo-4-[(4-sulfophenyl)diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid
SMILES: Cc1[nH]n(-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)c(=O)c1N=Nc1ccc(S(=O)(=O)O)cc1
SELFIES: [C][C][NH1][N][Branch2][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O][Cl][C][=Branch1][C][=O][C][=Ring2][Ring1][C][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C16H12Cl2N4O7S2/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29/h2-7,21H,1H3,(H,24,25,26)(H,27,28,29)
Topological polar surface area: 183.0
XLogP: 2.6
The molecule is a penicillinate salt obtained by combining equimolar amounts of phenoxymethylpenicillin and pipacycline. It has a role as an antimicrobial agent. It contains a phenoxymethylpenicillin(1-) and a pipacycline(1+).
IUPAC name: (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-N-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: CC1(C)S[C@@H]2[C@H](N=C(O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O.CN(C)[C@@H]1C(=O)C(C(O)=NCN2CCN(CCO)CC2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
SELFIES: [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][S][N][=C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O].[C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][Branch1][C][O][=N][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=C][Branch1][C][O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][=C][C][C@@H1][Ring2][Ring2][#Branch1][Ring2][Ring1][Ring2]
InChI: InChI=1S/C29H38N4O9.C16H18N2O5S/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34;1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h4-6,16-17,22,34-36,39,41-42H,7-14H2,1-3H3,(H,30,40);3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t16-,17-,22-,28+,29-;11-,12+,14-/m01/s1
Topological polar surface area: 316.0
The molecule is a tertiary amino compound that is ammonia in which each of the hydrogens is substituted by a 2-hydroxyethyl group. It has a role as a buffer and a surfactant. It is a tertiary amino compound, a triol and an amino alcohol. It derives from a triethylamine. It is a conjugate base of a triethanolammonium.
IUPAC name: 2-[bis(2-hydroxyethyl)amino]ethanol
SMILES: OCCN(CCO)CCO
SELFIES: [O][C][C][N][Branch1][Ring2][C][C][O][C][C][O]
InChI: InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2
Topological polar surface area: 63.9
XLogP: -1.0