introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hydroxy seco-steroid and synthetic vitamin D2 analogue that undergoes metabolic activation in vivo to form 1alpha,25-dihydroxyvitamin D2 (1alpha,25-(OH)2D2), a naturally occurring, biologically active form of vitamin D2. It is used to treat secondary hyperparathyroidism, a condition in which the body produces excess parathyroid hormone (PTH; a natural substance needed to control the amount of calcium in the blood) in certain people with chronic kidney disease. It has a role as a provitamin, a bone density conservation agent and a prohormone. It is a vitamin D and a hydroxy seco-steroid.
IUPAC name: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
SELFIES: [C][=C][/C][=Branch2][Ring2][Branch1][=C][\C][=C][/C][C][C][C@][Branch1][C][C][C@@H1][Branch1][S][C@H1][Branch1][C][C][/C][=C][/C@H1][Branch1][C][C][C][Branch1][C][C][C][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][#C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1
Topological polar surface area: 40.5
XLogP: 6.3
The molecule is a polyprenylhydroquinone in which the polyprenyl substituent is octaprenyl at C-2; a methoxy group is also present at C-6. It is a polyprenylhydroquinone and a member of hydroquinones.
IUPAC name: 2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]benzene-1,4-diol
SMILES: COc1cc(O)cc(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1O
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][Branch2][Branch1][=Branch2][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][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][=C][Ring2][Ring2][#C][O]
InChI: InChI=1S/C47H72O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,48-49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+
Topological polar surface area: 49.7
XLogP: 16.1
The molecule is a member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by a hexamethylene moiety, resulting in the formation of an azepane ring. It has a role as a sodium channel blocker, an apoptosis inducer, an antineoplastic agent and an odorant receptor antagonist. It is a member of pyrazines, an organochlorine compound, a member of azepanes, a member of guanidines, an aromatic amine and a monocarboxylic acid amide. It derives from an amiloride.
IUPAC name: 3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
SMILES: N=C(N)N=C(O)c1nc(Cl)c(N2CCCCCC2)nc1N
SELFIES: [N][=C][Branch1][C][N][N][=C][Branch1][C][O][C][=N][C][Branch1][C][Cl][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][N][=C][Ring1][=C][N]
InChI: InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21)
Topological polar surface area: 137.0
XLogP: 1.3
The molecule is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of 11beta,13-dihydrolactucopicrin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, an oxo monocarboxylic acid, a member of phenols and a sesquiterpene lactone. It derives from a 4-hydroxyphenylacetic acid, a lactucin and an oxalic acid.
IUPAC name: 2-[[(3S,3aR,4S,9aS,9bR)-4-[2-(4-hydroxyphenyl)acetyl]oxy-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-2-oxoacetic acid
SMILES: CC1=C2C(=O)C=C(COC(=O)C(=O)O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](OC(=O)Cc2ccc(O)cc2)C1
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][N][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C@@H1][Ring1][=N][C@H1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C@@H1][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring2][C]
InChI: InChI=1S/C25H24O10/c1-11-7-17(34-18(28)8-13-3-5-15(26)6-4-13)20-12(2)24(31)35-22(20)21-14(9-16(27)19(11)21)10-33-25(32)23(29)30/h3-6,9,12,17,20-22,26H,7-8,10H2,1-2H3,(H,29,30)/t12-,17-,20+,21-,22-/m0/s1
Topological polar surface area: 154.0
XLogP: 1.7
The molecule is adenosine with the hydroxy group at C-5' substituted with a methylthio (methylsulfanyl) group. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from an adenosine.
IUPAC name: (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
SMILES: CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [C][S][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]
InChI: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Topological polar surface area: 145.0
XLogP: -0.3
The molecule is a propanoate ester of hexan-1-ol. It has a role as a metabolite. It is a propanoate ester and a fatty acid ester. It derives from a hexan-1-ol.
IUPAC name: hexyl propanoate
SMILES: CCCCCCOC(=O)CC
SELFIES: [C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C]
InChI: InChI=1S/C9H18O2/c1-3-5-6-7-8-11-9(10)4-2/h3-8H2,1-2H3
Topological polar surface area: 26.3
XLogP: 2.9
The molecule is an organic sodium salt which is the monosodium salt of 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione. It is isolated from the aerial parts of Impatiens balsamina and acts as a selective inhibitor of cyclooxygenase 2 (COX-2) enzyme. It has a role as a metabolite and a cyclooxygenase 2 inhibitor. It contains a 3-(2-hydroxyethyl)-1,4-dioxo-1,4-dihydronaphthalen-2-olate.
IUPAC name: sodium;3-(2-hydroxyethyl)-1,4-dioxonaphthalen-2-olate
SMILES: O=C1C([O-])=C(CCO)C(=O)c2ccccc21.[Na+]
SELFIES: [O][=C][C][Branch1][C][O-1][=C][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C].[Na+1]
InChI: InChI=1S/C12H10O4.Na/c13-6-5-9-10(14)7-3-1-2-4-8(7)11(15)12(9)16;/h1-4,13,16H,5-6H2;/q;+1/p-1
Topological polar surface area: 77.4
The molecule is an oligsaccharide sulfate that is 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-threo-hex-4-enopyranosidurosyl derivative. It is a member of acetamides, an amino disaccharide, a monocarboxylic acid and an oligosaccharide sulfate.
IUPAC name: (2R,3R,4R)-2-[(3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O[C@@H]1OC(C(=O)O)=C(O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Ring1][=C][O][C@@H1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O]
InChI: InChI=1S/C14H21NO15S/c1-3(17)15-5-10(9(30-31(24,25)26)4(2-16)27-13(5)23)28-14-8(20)6(18)7(19)11(29-14)12(21)22/h4-6,8-10,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)/t4-,5-,6+,8-,9+,10-,13?,14-/m1/s1
Topological polar surface area: 267.0
XLogP: -4.3
The molecule is a hydroxycoumarin that is 4,7-dihydroxycoumarin bearing an additional amino substituent at positions 3. It has a role as a metabolite. It is a conjugate acid of a 3-amino-4,7-dihydroxycoumarin(1-).
IUPAC name: 3-amino-4,7-dihydroxychromen-2-one
SMILES: Nc1c(O)c2ccc(O)cc2oc1=O
SELFIES: [N][C][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][N][=O]
InChI: InChI=1S/C9H7NO4/c10-7-8(12)5-2-1-4(11)3-6(5)14-9(7)13/h1-3,11-12H,10H2
Topological polar surface area: 92.8
XLogP: 0.4
The molecule is a dihydroceramide in which the ceramide N-acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a mouse metabolite. It is a N-acylsphinganine, a Cer(d34:0) and a N-palmitoyl-sphingoid base. It derives from a hexadecanoic acid.
IUPAC name: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide
SMILES: CCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1
Topological polar surface area: 69.6
XLogP: 13.4
The molecule is a member of the class of pyridines that is the S-oxide and active metabolite of the antitubercular drug ethionamide. It has a role as a human xenobiotic metabolite, an antilipemic drug, an antitubercular agent, a fatty acid synthesis inhibitor and a leprostatic drug. It derives from an ethionamide.
IUPAC name: (2-ethylpyridin-4-yl)-sulfinylmethanamine
SMILES: CCc1cc(C(N)=S=O)ccn1
SELFIES: [C][C][C][=C][C][Branch1][#Branch1][C][Branch1][C][N][=S][=O][=C][C][=N][Ring1][#Branch2]
InChI: InChI=1S/C8H10N2OS/c1-2-7-5-6(3-4-10-7)8(9)12-11/h3-5H,2,9H2,1H3
Topological polar surface area: 57.0
XLogP: 0.8
The molecule is a hydroxytryptophan substituted by a hydroxy group at position 7 on the indole ring. It has a role as a human urinary metabolite.
IUPAC name: 2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid
SMILES: NC(Cc1c[nH]c2c(O)cccc12)C(=O)O
SELFIES: [N][C][Branch2][Ring1][C][C][C][=C][NH1][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H12N2O3/c12-8(11(15)16)4-6-5-13-10-7(6)2-1-3-9(10)14/h1-3,5,8,13-14H,4,12H2,(H,15,16)
Topological polar surface area: 99.3
XLogP: -1.4
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an icosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoic acid.
IUPAC name: 4-[(2S,3R)-3-[(1S,2Z,5Z,8Z)-1-hydroxytetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\[C@H](O)[C@H]1O[C@H]1CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C@H1][Branch1][C][O][C@H1][O][C@H1][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(21)20-18(24-20)15-13-16-19(22)23/h6-7,9-10,12,14,17-18,20-21H,2-5,8,11,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,14-12-/t17-,18-,20+/m0/s1
Topological polar surface area: 72.9
XLogP: 5.0
The molecule is a polyether that consists of undecane in which the carbon atoms at positions 3, 6 and 9 are replaced by oxygen atoms.
IUPAC name: 1-ethoxy-2-(2-ethoxyethoxy)ethane
SMILES: CCOCCOCCOCC
SELFIES: [C][C][O][C][C][O][C][C][O][C][C]
InChI: InChI=1S/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3
Topological polar surface area: 27.7
XLogP: 0.4
The molecule is a member of the class of barbiturates that is barbituric acid in which one of the nitrogens (position 1) is substituted by a 3,5-dimethylphenyl group while the carbon at position 5 is substituted by a (2E)-(3-[p-(dimethylamino)phenyl]allylidene group. It has significant osteogenic activity. It has a role as an osteogenesis regulator. It is a member of barbiturates and a substituted aniline.
IUPAC name: (5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILES: Cc1cc(C)cc(N2C(=O)N=C(O)/C(=C/C=C/c3ccc(N(C)C)cc3)C2=O)c1
SELFIES: [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][N][=C][Branch1][C][O][/C][=Branch2][Ring1][Ring1][=C][/C][=C][/C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring2][=O][=C][Ring2][Ring1][N]
InChI: InChI=1S/C23H23N3O3/c1-15-12-16(2)14-19(13-15)26-22(28)20(21(27)24-23(26)29)7-5-6-17-8-10-18(11-9-17)25(3)4/h5-14H,1-4H3,(H,24,27,29)/b6-5+,20-7-
Topological polar surface area: 69.7
XLogP: 4.2
The molecule is the D-enantiomer of altraric acid. It is a conjugate acid of a D-altrarate(1-). It is an enantiomer of a L-altraric acid.
IUPAC name: (2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid
SMILES: O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4-/m0/s1
Topological polar surface area: 156.0
XLogP: -2.5
The molecule is a methyl-branched fatty acid anion that is the conjugate base of isoheptadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a methyl-branched fatty acid anion, a saturated fatty acid anion and a fatty acid anion 17:0. It is a conjugate base of an isoheptadecanoic acid.
IUPAC name: 15-methylhexadecanoate
SMILES: CC(C)CCCCCCCCCCCCCC(=O)[O-]
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/p-1
Topological polar surface area: 40.1
XLogP: 8.0
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (9Z)-18-hydroxyoctadec-9-enoic acid 18-O-beta-D-glucoside. It is a conjugate base of a (9Z)-18-hydroxyoctadec-9-enoic acid 18-O-beta-D-glucoside.
IUPAC name: (Z)-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoate
SMILES: O=C([O-])CCCCCCC/C=C\CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O-1][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/C24H44O8/c25-18-19-21(28)22(29)23(30)24(32-19)31-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20(26)27/h1-2,19,21-25,28-30H,3-18H2,(H,26,27)/p-1/b2-1-/t19-,21-,22+,23-,24-/m1/s1
Topological polar surface area: 140.0
XLogP: 4.7
The molecule is an imidothiocarbamic ester that consists of isothiourea in which the thiol hydrogen is substituted by a 2-(imidazol-4-yl)ethyl group. An extremely potent, high affinity agonist at H3 and H4 receptors (Ki values are 0.3 and 2.7 nM respectively). Induces shape change in eosinophils with an EC50 of 25 nM. Centrally active following systemic administration. It has a role as a H3-receptor agonist and a H4-receptor agonist. It is a member of imidazoles and an imidothiocarbamic ester. It is a conjugate base of an imetit(2+).
IUPAC name: 2-(1H-imidazol-5-yl)ethyl carbamimidothioate
SMILES: N=C(N)SCCc1cnc[nH]1
SELFIES: [N][=C][Branch1][C][N][S][C][C][C][=C][N][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)
Topological polar surface area: 104.0
XLogP: 0.2
The molecule is a pentacyclic triterpenoid with formula C29H42O4, originally isolated from Tripterygium sp. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a member of catechols.
IUPAC name: (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,6b,7,8,13,14,14b-decahydro-1H-picene-2-carboxylic acid
SMILES: Cc1c(O)c(O)cc2c1CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
SELFIES: [C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][C][C@H1][C@@][Ring1][=Branch1][Branch1][C][C][C][C][C@@][Branch1][C][C][C@@H1][C][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#Branch2][Branch1][C][C][C][C][C@][Ring2][Ring1][Branch1][Ring1][S][C]
InChI: InChI=1S/C29H42O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h15,21-22,30-31H,7-14,16H2,1-6H3,(H,32,33)/t21-,22+,25+,26+,27-,28+,29-/m0/s1
Topological polar surface area: 77.8
XLogP: 7.9
The molecule is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#32 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#32 and a (R,R)-3,17-dihydroxyoctadecanoic acid. It is a conjugate acid of a bhas#32(1-).
IUPAC name: (3R,17R)-17-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyoctadecanoic acid
SMILES: C[C@H](CCCCCCCCCCCCC[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch2][Ring1][Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C24H46O7/c1-18(30-24-22(27)17-21(26)19(2)31-24)14-12-10-8-6-4-3-5-7-9-11-13-15-20(25)16-23(28)29/h18-22,24-27H,3-17H2,1-2H3,(H,28,29)/t18-,19+,20-,21-,22-,24-/m1/s1
Topological polar surface area: 116.0
XLogP: 5.0
The molecule is an amino disaccharide consisting of a beta-D-galactopyranose residue and two 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine and a N-acetyllactosamine.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#C][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][N][=C][Branch1][C][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(28)23-11-14(31)18(9(4-26)36-20(11)35)39-21-12(24-7(2)29)15(32)19(10(5-27)38-21)40-22-17(34)16(33)13(30)8(3-25)37-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14-,15-,16+,17-,18-,19-,20-,21+,22+/m1/s1
Topological polar surface area: 286.0
XLogP: -6.9
The molecule is a calcheamicin in which contains 3-O-methyl-alpha-L-rhamnosyl, 2,6-dideoxy-4-thio-beta-D-ribo-hexopyranosyl, and 4-amino-4,6-dideoxy-2-O-[2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyranosyl]-alpha-L-idopyranose units and in which the aromatic ring contains an iodo substituent. It has a role as a metabolite and an antineoplastic agent. It is an organoiodine compound, a calicheamicin and an enediyne antibiotic.
IUPAC name: S-[(2R,3S,4S,6S)-6-[[(2S,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
SMILES: CCN[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(N=C(O)OC)=C3/C4=C\CSSSC)O[C@@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC
SELFIES: [C][C][N][C@H1][C][O][C@@H1][Branch2][#Branch2][C][O][C@H1][C@H1][Branch2][Ring2][=Branch2][O][C@H1][C][#C][/C][=C][\C][#C][C@][Branch1][C][O][C][C][=Branch1][C][=O][C][Branch1][Branch2][N][=C][Branch1][C][O][O][C][=C][Ring2][Ring1][Ring1][/C][Ring1][=N][=C][\C][S][S][S][C][O][C@@H1][Branch1][C][C][C@@H1][Branch2][=Branch1][=Branch1][N][O][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch2][Branch1][C][S][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][C][I][=C][Branch2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][O][C][C@H1][Ring1][#Branch2][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][O][C][C@@H1][Branch1][C][C][O][Ring2][Ring2][Ring1][C@@H1][Ring2][=Branch1][#Branch1][O][C][C@@H1][Ring2][=Branch1][#C][O][C]
InChI: InChI=1S/C55H74IN3O21S4/c1-12-57-30-24-73-35(22-34(30)68-6)78-48-43(63)40(26(3)75-53(48)77-33-17-15-13-14-16-19-55(67)23-32(61)41(58-54(66)72-10)38(33)29(55)18-20-82-84-81-11)59-80-36-21-31(60)50(28(5)74-36)83-51(65)37-25(2)39(56)46(49(71-9)45(37)69-7)79-52-44(64)47(70-8)42(62)27(4)76-52/h13-14,18,26-28,30-31,33-36,40,42-44,47-48,50,52-53,57,59-60,62-64,67H,12,20-24H2,1-11H3,(H,58,66)/b14-13-,29-18+/t26-,27-,28+,30-,31-,33-,34-,35-,36-,40+,42-,43-,44+,47+,48+,50+,52-,53-,55-/m0/s1
Topological polar surface area: 410.0
XLogP: 2.0