introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a diterpene glycoside that is rubusoside in which the hydroxy group at position 2 of the allylic beta-D-glucoside has been converted to the corresponding beta-D-glucoside. It is a natural herbal sweetener that is 250-300 times sweeter than sucrose (though with a bitter aftertaste), extracted from the Stevia rebaudiana plant native to South America. It has a role as a sweetening agent, an antioxidant, an antineoplastic agent, a hypoglycemic agent, an anti-inflammatory agent and a plant metabolite. It is a diterpene glycoside, an ent-kaurane diterpenoid, a beta-D-glucoside, a tetracyclic diterpenoid and a bridged compound. It derives from a steviol and a rubusoside.
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILES: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3
SELFIES: [C][=C][C][C@@][C][C][C@H1][C@@][Branch1][C][C][Branch2][Ring2][C][C][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][=Branch1][C][=O][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][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][#C][Branch2][Ring2][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@@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][Branch1][Branch1]
InChI: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
Topological polar surface area: 295.0
XLogP: -1.2
The molecule is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a methoxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 2. Isolated from the roots of Ferula fukanensis and Ferula ferulioides, it exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a sesquiterpenoid, an aromatic ether and a member of furans.
IUPAC name: (2R,3S)-7-methoxy-2,3-dimethyl-2-[(E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-enyl]-3H-furo[3,2-c]chromen-4-one
SMILES: COc1ccc2c3c(c(=O)oc2c1)[C@H](C)[C@@](C)(CC/C=C(\C)Cc1cc(C)co1)O3
SELFIES: [C][O][C][=C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][C@H1][Branch1][C][C][C@@][Branch1][C][C][Branch2][Ring1][Ring1][C][C][/C][=C][Branch1][C][\C][C][C][=C][C][Branch1][C][C][=C][O][Ring1][=Branch1][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C25H28O5/c1-15(11-19-12-16(2)14-28-19)7-6-10-25(4)17(3)22-23(30-25)20-9-8-18(27-5)13-21(20)29-24(22)26/h7-9,12-14,17H,6,10-11H2,1-5H3/b15-7+/t17-,25+/m0/s1
Topological polar surface area: 57.9
XLogP: 5.5
The molecule is a member of the class of guanidines that is agmatine acetylated at the N4-position. It is an acetamide and a member of guanidines. It derives from an agmatine.
IUPAC name: N-[4-(diaminomethylideneamino)butyl]acetamide
SMILES: CC(O)=NCCCCNC(=N)N
SELFIES: [C][C][Branch1][C][O][=N][C][C][C][C][N][C][=Branch1][C][=N][N]
InChI: InChI=1S/C7H16N4O/c1-6(12)10-4-2-3-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11)
Topological polar surface area: 93.5
XLogP: -1.3
The molecule is an omega-hydroxy-long-chain fatty acid that is hexadecanoic acid substituted by an oxo group at position 10 and by a hydroxy group at position 16. It has a role as a plant metabolite. It is an oxo fatty acid and an omega-hydroxy-long-chain fatty acid.
IUPAC name: 16-hydroxy-10-oxohexadecanoic acid
SMILES: O=C(O)CCCCCCCCC(=O)CCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][C][C][C][C][O]
InChI: InChI=1S/C16H30O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h17H,1-14H2,(H,19,20)
Topological polar surface area: 74.6
XLogP: 3.1
The molecule is a lactaldehyde. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite.
IUPAC name: (2S)-2-hydroxypropanal
SMILES: C[C@H](O)C=O
SELFIES: [C][C@H1][Branch1][C][O][C][=O]
InChI: InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1
Topological polar surface area: 37.3
XLogP: -0.5
The molecule is a phenolate anion obtained by deprotonation of the 8-hydroxy group of versicolorin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a versicolorin A.
IUPAC name: (4S,8R)-16,18-dihydroxy-13,20-dioxo-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14(19),15,17-heptaen-2-olate
SMILES: O=C1c2cc([O-])cc(O)c2C(=O)c2c1cc1c(c2O)[C@@H]2C=CO[C@@H]2O1
SELFIES: [O][=C][C][=C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Ring1][=N][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C@@H1][C][=C][O][C@@H1][Ring1][Branch1][O][Ring1][#Branch2]
InChI: InChI=1S/C18H10O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h1-5,7,18-20,23H/p-1/t7-,18+/m0/s1
Topological polar surface area: 116.0
XLogP: 3.2
The molecule is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as icosanoyl (arachidoyl). It derives from an icosanoic acid. It is a conjugate acid of a 1-icosanoyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-2-hydroxy-3-phosphonooxypropyl] icosanoate
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(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][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C23H47O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h22,24H,2-21H2,1H3,(H2,26,27,28)/t22-/m1/s1
Topological polar surface area: 113.0
XLogP: 7.2
The molecule is the hydrochloride salt of (S)-fenfluramine. It stimulates the release of serotonin and selectively inhibits its reuptake, but unlike the racemate it does not possess catecholamine agonist activity. It was formerly given by mouth in the treatment of obesity, but, like the racemate, was withdrawn wolrdwide following reports of valvular heart defects. It has a role as a serotonin uptake inhibitor, a serotonergic agonist and an appetite depressant. It contains a (S)-fenfluramine.
IUPAC name: ethyl-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium;chloride
SMILES: CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1.Cl
SELFIES: [C][C][N][C@@H1][Branch1][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2].[Cl]
InChI: InChI=1S/C12H16F3N.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;/h4-6,8-9,16H,3,7H2,1-2H3;1H/t9-;/m0./s1
Topological polar surface area: 16.6
The molecule is an N-acylserotonin obtained by formal condensation of the carboxy group of butyric acid with the primary amino group of serotonin. It derives from a butyric acid.
IUPAC name: N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]butanamide
SMILES: CCCC(O)=NCCc1c[nH]c2ccc(O)cc12
SELFIES: [C][C][C][C][Branch1][C][O][=N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1]
InChI: InChI=1S/C14H18N2O2/c1-2-3-14(18)15-7-6-10-9-16-13-5-4-11(17)8-12(10)13/h4-5,8-9,16-17H,2-3,6-7H2,1H3,(H,15,18)
Topological polar surface area: 65.099
XLogP: 1.3
The molecule is a dibenzooxepine that is 10,11-dihydrodibenzo[b,f]oxepine-1,4-dione substituted by a hydroxy, a methoxy and a methyl group at positions 8, 2 and 3 respectively. It is isolated from the root extract of Bauhinia purpurea and exhibits antimalarial, antimycobacterial, antifungal, anti-inflammatory and cytotoxic activities. It has a role as a metabolite, an anti-inflammatory agent, an antifungal agent, an antimalarial, an antimycobacterial drug and a cyclooxygenase 2 inhibitor. It is an aromatic ether, a dibenzooxepine, a member of phenols and a member of p-quinones.
IUPAC name: 8-hydroxy-3-methoxy-2-methyl-5,6-dihydrobenzo[b][1]benzoxepine-1,4-dione
SMILES: COC1=C(C)C(=O)C2=C(CCc3cc(O)ccc3O2)C1=O
SELFIES: [C][O][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][P][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][Ring1][N][C][Ring2][Ring1][C][=O]
InChI: InChI=1S/C16H14O5/c1-8-13(18)16-11(14(19)15(8)20-2)5-3-9-7-10(17)4-6-12(9)21-16/h4,6-7,17H,3,5H2,1-2H3
Topological polar surface area: 72.8
XLogP: 2.3
The molecule is a 1-ribosyltriazole that is the 1-ribofuranosyl derivative of 1,2,4-triazole-3-carboxamide. A synthetic guanosine analogue, it is an inhibitor of HCV polymerase and possesses a broad spectrum of activity against DNA and RNA viruses. It has a role as an antimetabolite, an antiviral agent, an antiinfective agent, an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor and an anticoronaviral agent. It is a 1-ribosyltriazole, an aromatic amide and a monocarboxylic acid amide.
IUPAC name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILES: NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
SELFIES: [N][C][=Branch1][C][=O][C][N][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][N][=Ring1][=C]
InChI: InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
Topological polar surface area: 144.0
XLogP: -1.8
The molecule is a branched hexasaccharide comprising six D-arabinofuranose units, in an assembly consisting of two arabinose residues linked alpha(1->5) (with alpha-configuration at the reducing end), with alpha-arabinosyl-(1->2)-alpha-arabinosyl disaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue. Branched hexasaccharide from the cell wall of Mycobacterium tuberculosis. It has a role as an epitope.
IUPAC name: (2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-4-[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3-hydroxyoxolan-2-yl]oxymethyl]oxolane-2,3,4-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][=Branch1][#C][O][C@@H1][C@@H1][Branch2][Branch1][=C][O][C][C@H1][O][C@H1][Branch1][P][O][C][C@H1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][C@@H1][Branch1][C][O][C@@H1][Ring1][S][O][C@H1][O][C@H1][Branch1][Ring1][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][Ring1][Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring2][N][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Ring2][O]
InChI: InChI=1S/C30H50O25/c31-1-7-13(35)19(41)27(48-7)54-23-16(38)9(3-33)50-29(23)46-6-12-22(21(43)26(52-12)45-5-11-15(37)18(40)25(44)47-11)53-30-24(17(39)10(4-34)51-30)55-28-20(42)14(36)8(2-32)49-28/h7-44H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28+,29+,30-/m1/s1
Topological polar surface area: 385.0
XLogP: -8.0
The molecule is a labdane diterpenoid that is labd-14-ene substituted by hydroxy groups at positions 8 and 13. It has been isolated from Salvia sclarea. It has a role as an antimicrobial agent, an apoptosis inducer, a fragrance, an antifungal agent and a plant metabolite.
IUPAC name: (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILES: C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
SELFIES: [C][=C][C@][Branch1][C][C][Branch1][C][O][C][C][C@@H1][C@@][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][C@@][Ring1][=N][Branch1][C][C][O]
InChI: InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1
Topological polar surface area: 40.5
XLogP: 4.9
The molecule is a ceramide obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide, a Cer(d43:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 14-methylhexadecasphingosine and a hexacosanoic acid.
IUPAC name: N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC
SELFIES: [C][C][C][C][C][C][C][C][C][C][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][Branch1][C][C][C][C]
InChI: InChI=1S/C43H85NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-43(47)44-41(39-45)42(46)37-34-31-28-26-25-27-30-33-36-40(3)5-2/h34,37,40-42,45-46H,4-33,35-36,38-39H2,1-3H3,(H,44,47)/b37-34+/t40?,41-,42+/m0/s1
Topological polar surface area: 69.6
XLogP: 17.5
The molecule is a diastereoisomeric mixture comprising racemic cis- and racemic trans-goglioside A in a 10:1 ratio. It is a potent and rapidly reversible GBF1 (Golgi-specific brefeldin A-resistance guanine nucleotide exchange factor 1) inhibitor. The (3aS,4R,9bR) isomer is the most active (see Bioorg. Med. Chem. Lett., 2012, 22, 5177-5181). It has a role as a cis-Golgi ArfGEF GBF inhibitor. It contains a cis-golgicide A and a trans-golgicide A.
IUPAC name: (3aR,9bS)-6,8-difluoro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILES: Fc1cc(F)c2c(c1)[C@H]1C=CC[C@H]1C(c1cccnc1)N2
SELFIES: [F][C][=C][C][Branch1][C][F][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C@H1][C][=C][C][C@H1][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][S]
InChI: InChI=1S/C17H14F2N2/c18-11-7-14-12-4-1-5-13(12)16(10-3-2-6-20-9-10)21-17(14)15(19)8-11/h1-4,6-9,12-13,16,21H,5H2/t12-,13+,16?/m0/s1
Topological polar surface area: 24.9
XLogP: 3.5
The molecule is an L-proline derivative that is the amide obtained by formal condensation of the carboxy group of 5-oxo-L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, a L-proline derivative and an amino acid amide.
IUPAC name: (2S)-N-naphthalen-2-yl-5-oxopyrrolidine-2-carboxamide
SMILES: OC1=N[C@H](C(O)=Nc2ccc3ccccc3c2)CC1
SELFIES: [O][C][=N][C@H1][Branch2][Ring1][Ring2][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C15H14N2O2/c18-14-8-7-13(17-14)15(19)16-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2,(H,16,19)(H,17,18)/t13-/m0/s1
Topological polar surface area: 58.2
XLogP: 1.8
The molecule is an organic thiophosphate that is the diethyl ester of phosphorothioic O,O,O-acid. It has a role as a human xenobiotic metabolite and a mouse metabolite.
IUPAC name: diethoxy-hydroxy-sulfanylidene-lambda5-phosphane
SMILES: CCOP(O)(=S)OCC
SELFIES: [C][C][O][P][Branch1][C][O][=Branch1][C][=S][O][C][C]
InChI: InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)
Topological polar surface area: 70.8
XLogP: 1.4
The molecule is an aromatic ether consisting of a pyridine ring substituted at position 2 by a 2-{2-[2-((18)F)fluoroethoxy]ethoxy}ethoxy group and at position 5 and a 2-(4-methylaminophenyl)vinyl group. A positron emission tomography imaging ligand for the detection of amyloid aggregation associated with Alzheimer disease. It has a role as a radioactive imaging agent. It is an organofluorine compound, a member of pyridines, an aromatic ether, a (18)F radiopharmaceutical and a substituted aniline.
IUPAC name: 4-[(E)-2-[6-[2-[2-(2-(18F)fluoranylethoxy)ethoxy]ethoxy]pyridin-3-yl]ethenyl]-N-methylaniline
SMILES: CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])nc2)cc1
SELFIES: [C][N][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=C][/C][=C][C][=C][Branch1][O][O][C][C][O][C][C][O][C][C][18F][N][=C][Ring1][S][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C20H25FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,16,22H,10-15H2,1H3/b3-2+/i21-1
Topological polar surface area: 52.6
XLogP: 3.5
The molecule is an organophosphate oxoanion arising from global deprotonation of the pentaphosphate OH groups of P(1),P(5)-bis(5'-adenosyl) pentaphosphate. It is a conjugate base of a P(1),P(5)-bis(5'-adenosyl) pentaphosphate.
IUPAC name: bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][=Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][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][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][=C][O]
InChI: InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/p-5/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
Topological polar surface area: 495.0
XLogP: -9.8
The molecule is an organic cation obtained by the protonation of the amino group of FR901469. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a FR901469.
IUPAC name: 3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-40-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-21-methyl-2,5,8,14,17,20,23,26,30,33,36,39,42-tridecaoxo-15-propan-2-yl-28-tridecyl-29-oxa-1,4,7,13,16,19,22,25,32,35,38,41-dodecazatricyclo[41.3.0.09,13]hexatetracontan-31-yl]propylazanium
SMILES: CCCCCCCCCCCCC[C@@H]1CC(O)=N[C@H]([C@@H](C)O)C(O)=N[C@H](C)C(O)=N[C@@H](Cc2ccc(O)cc2)C(O)=N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(O)=N[C@H]([C@@H](C)O)C(O)=N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(O)=N[C@@H]([C@H](O)CC(=N)O)C(O)=NCC(O)=N[C@H]([C@@H](C)O)C(O)=N[C@@H](CCC[NH3+])C(=O)O1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][C][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][O][C@H1][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][O][C@H1][Branch1][C][O][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch1][C][C][C][NH3+1][C][=Branch1][C][=O][O][Ring2][#Branch1][#C]
InChI: InChI=1S/C71H116N14O23/c1-9-10-11-12-13-14-15-16-17-18-19-21-45-32-52(95)78-55(38(5)86)65(101)75-37(4)61(97)77-47(30-42-23-25-43(90)26-24-42)62(98)80-54(36(2)3)69(105)85-35-44(91)31-48(85)63(99)81-57(40(7)88)67(103)82-58(41(8)89)70(106)84-29-27-49(92)60(84)68(104)83-59(50(93)33-51(73)94)64(100)74-34-53(96)79-56(39(6)87)66(102)76-46(22-20-28-72)71(107)108-45/h23-26,36-41,44-50,54-60,86-93H,9-22,27-35,72H2,1-8H3,(H2,73,94)(H,74,100)(H,75,101)(H,76,102)(H,77,97)(H,78,95)(H,79,96)(H,80,98)(H,81,99)(H,82,103)(H,83,104)/p+1/t37-,38-,39-,40-,41-,44-,45-,46+,47+,48+,49+,50-,54+,55-,56-,57-,58+,59+,60+/m1/s1
Topological polar surface area: 591.0
XLogP: 1.5
The molecule is a member of the class of substituted anilines that is N-(pentan-3-yl)aniline bearing two additional nitro substituents at positions 2 and 6 as well as two methyl substituents at positions 3 and 4. A herbicide used to control most annual grasses and many annual broad-leaved weeds. It has a role as a herbicide, an environmental contaminant and an agrochemical. It is a substituted aniline, a secondary amino compound and a C-nitro compound.
IUPAC name: 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline
SMILES: CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-]
SELFIES: [C][C][C][Branch1][Ring1][C][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][O][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3
Topological polar surface area: 104.0
XLogP: 5.2
The molecule is a chromenol that is 2,2-dimethyl-2H-chromene substituted by hydroxy groups at positions 5 and 7, a 3-acetyl-2,4,6-trihydroxy-5-methylbenzyl group at position 6 and a (1E)-3-oxo-1-phenylprop-1-en-3-yl group at position 8. A potassium channel opener, it is isolated from Mallotus philippensis. It has a role as an antineoplastic agent, an apoptosis inducer, a metabolite, a K-ATP channel agonist, an antihypertensive agent and an anti-allergic agent. It is an enone, a chromenol, a benzenetriol, a methyl ketone and an aromatic ketone.
IUPAC name: (E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one
SMILES: CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c(C(=O)/C=C/c4ccccc4)c2O)OC(C)(C)C=C3)c1O
SELFIES: [C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Branch1][C][O][C][Branch2][Ring2][=C][C][C][=C][Branch1][C][O][C][=C][Branch2][Ring1][=Branch1][C][Branch1][#C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1][=C][Ring2][Ring2][C][O]
InChI: InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+
Topological polar surface area: 145.0
XLogP: 5.9
The molecule is a monocarboxylic acid anion that is the conjugate base of 4-methoxy-4-oxo-3-phenylbutanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 4-methoxy-4-oxo-3-phenylbutanoic acid.
IUPAC name: 4-methoxy-4-oxo-3-phenylbutanoate
SMILES: COC(=O)C(CC(=O)[O-])c1ccccc1
SELFIES: [C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C11H12O4/c1-15-11(14)9(7-10(12)13)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,13)/p-1
Topological polar surface area: 66.4
XLogP: 1.9
The molecule is the carbohydrate acid ester that is the methyl ester of N-acetylneuraminic acid. It derives from a N-acetylneuraminic acid.
IUPAC name: methyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILES: COC(=O)C1(O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O1
SELFIES: [C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][C]
InChI: InChI=1S/C12H21NO9/c1-5(15)13-8-6(16)3-12(20,11(19)21-2)22-10(8)9(18)7(17)4-14/h6-10,14,16-18,20H,3-4H2,1-2H3,(H,13,15)/t6-,7+,8+,9+,10+,12?/m0/s1
Topological polar surface area: 166.0
XLogP: -3.1