introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organic heterotetracyclic compound that is 4,4,6a,12b-tetramethyl-1,4a,5,6,6a,12,12a,12b-octahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,11(4H)-dione substituted at position 4a by a hydroxy and and at position 9 by 4-methoxyphenyl group (the 4aS,6aR,12aR,12bR stereoisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has a role as an antimicrobial agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a Penicillium metabolite. It is an organic heterotetracyclic compound, a tertiary alcohol, a cyclic ketone, an aromatic ether and a delta-lactone.
IUPAC name: (1R,2R,7S,10R)-7-hydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione
SMILES: COc1ccc(-c2cc3c(c(=O)o2)C[C@H]2[C@@](C)(CC[C@@]4(O)C(C)(C)C(=O)CC[C@]24C)O3)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Branch1][Ring2][C][=C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][#Branch1][C][C@H1][C@@][Branch1][C][C][Branch2][Ring1][#Branch2][C][C][C@@][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#C][Ring1][#Branch2][C][O][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][#C]
InChI: InChI=1S/C27H32O6/c1-24(2)22(28)10-11-25(3)21-14-18-20(33-26(21,4)12-13-27(24,25)30)15-19(32-23(18)29)16-6-8-17(31-5)9-7-16/h6-9,15,21,30H,10-14H2,1-5H3/t21-,25-,26-,27-/m1/s1
Topological polar surface area: 82.1
XLogP: 3.7
The molecule is a macrolide antibiotic that is a semisynthetic analogue of concanamycin A, possessing an 18-membered lactone ring and a 6-membered oxane ring in which the hydroxy group at position 23 is glycosylated by a 4-O-carbamoyl-2,6-dideoxy-beta-D-arabino-hexopyranosyl residue. It is a macrolide antibiotic, a monosaccharide derivative, a carbamate ester, an enol ether, a tetrol and a semisynthetic derivative.
IUPAC name: [(2R,3S,4R,6R)-6-[(2R,3S,4R,6R)-6-[(2S,3S,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate
SMILES: C/C=C/[C@H]1O[C@@H]([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)C/C(C)=C/C=C/[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(=N)O)[C@@H](C)O2)[C@@H]1C
SELFIES: [C][/C][=C][/C@H1][O][C@@H1][Branch2][Branch1][P][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C@H1][O][C][=Branch1][C][=O][/C][Branch1][Ring1][O][C][=C][/C][Branch1][C][C][=C][/C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C][/C][Branch1][C][C][=C][/C][=C][/C@@H1][Ring2][Ring1][=N][O][C][C][C@@H1][Branch2][Ring1][Branch2][O][C@H1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][O][C][=Branch1][C][=N][O][C@@H1][Branch1][C][C][O][Ring1][N][C@@H1][Ring2][Branch1][Branch2][C]
InChI: InChI=1S/C46H75NO13/c1-13-16-34-28(7)36(58-39-22-33(48)44(31(10)56-39)60-46(47)53)23-37(57-34)29(8)42(51)30(9)43-35(54-11)18-15-17-24(3)19-26(5)40(49)32(14-2)41(50)27(6)20-25(4)21-38(55-12)45(52)59-43/h13,15-18,20-21,26-37,39-44,48-51H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17+,25-20+,38-21-/t26-,27-,28-,29-,30+,31-,32+,33-,34-,35+,36-,37-,39+,40+,41-,42+,43-,44-/m1/s1
Topological polar surface area: 206.0
XLogP: 6.2
The molecule is a 3-aminoalanine that has R configuration. It is a 3-aminoalanine and a D-alanine derivative. It is an enantiomer of a 3-amino-L-alanine. It is a tautomer of a 3-amino-D-alanine zwitterion.
IUPAC name: (2R)-2,3-diaminopropanoic acid
SMILES: NC[C@@H](N)C(=O)O
SELFIES: [N][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m1/s1
Topological polar surface area: 89.3
XLogP: -4.3
The molecule is a trans-3,cis-5-dienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of trans-3-cis-5-octadienoyl-CoA; major species at pH 7.3. It is a (3E,5Z)-dienoyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans-3-cis-5-octadienoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(3E,5Z)-octa-3,5-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C=C\CC(=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][=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/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h5-8,16-18,22-24,28,39-40H,4,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b6-5-,8-7+/t18-,22-,23-,24+,28-/m1/s1
Topological polar surface area: 400.0
XLogP: -3.9
The molecule is a D-phenylalanine derivative obtained by trimethylation of the amino function of D-phenylalanine. It is a phenylalanine betaine and a D-phenylalanine derivative. It is an enantiomer of a L-phenylalanine betaine.
IUPAC name: (2R)-3-phenyl-2-(trimethylazaniumyl)propanoate
SMILES: C[N+](C)(C)[C@H](Cc1ccccc1)C(=O)[O-]
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H17NO2/c1-13(2,3)11(12(14)15)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-/m1/s1
Topological polar surface area: 40.1
XLogP: 2.5
The molecule is the benzyl ester of cetraxate. It is a benzyl ester and a member of cetraxates. It is a conjugate base of a benzyl cetraxate(1+).
IUPAC name: [4-(3-oxo-3-phenylmethoxypropyl)phenyl] 4-(aminomethyl)cyclohexane-1-carboxylate
SMILES: NCC1CCC(C(=O)Oc2ccc(CCC(=O)OCc3ccccc3)cc2)CC1
SELFIES: [N][C][C][C][C][C][Branch2][Ring1][P][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][P][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][O]
InChI: InChI=1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2
Topological polar surface area: 78.6
XLogP: 3.7
The molecule is a monocarboxylic acid anion that is the conjugate base of N-hexanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a metabolite. It is a monocarboxylic acid anion and a N-acylglycinate. It is a conjugate base of a N-hexanoylglycine.
IUPAC name: 2-(hexanoylamino)acetate
SMILES: CCCCCC([O-])=NCC(=O)O
SELFIES: [C][C][C][C][C][C][Branch1][C][O-1][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)/p-1
Topological polar surface area: 69.2
XLogP: 1.7
The molecule is the monobenzyl ether of hydroquinone. It is used as a topical drug for medical depigmentation. It has a role as a melanin synthesis inhibitor and a dermatologic drug. It derives from a hydroquinone.
IUPAC name: 4-phenylmethoxyphenol
SMILES: Oc1ccc(OCc2ccccc2)cc1
SELFIES: [O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]
InChI: InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2
Topological polar surface area: 29.5
XLogP: 3.4
The molecule is a dipeptide composed of L-glutamic acid and L-aspartic acid joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-aspartic acid.
IUPAC name: (2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]butanedioic acid
SMILES: N[C@@H](CCC(=O)O)C(O)=N[C@@H](CC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H14N2O7/c10-4(1-2-6(12)13)8(16)11-5(9(17)18)3-7(14)15/h4-5H,1-3,10H2,(H,11,16)(H,12,13)(H,14,15)(H,17,18)/t4-,5-/m0/s1
Topological polar surface area: 167.0
XLogP: -4.6
The molecule is an L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (5S)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl group. A glutamine analogue antimetabolite, it interferes with glutamate metabolism and several glutamate-dependent synthetic enzymes. It is obtained as a fermentation product of Streptomyces sviceus bacteria. It has a role as an antimetabolite, a metabolite, an antineoplastic agent, an EC 2.3.2.2 (gamma-glutamyltransferase) inhibitor, an antimicrobial agent, an antileishmanial agent and a glutamine antagonist. It is a member of isoxazoles, an organochlorine compound and a non-proteinogenic L-alpha-amino acid.
IUPAC name: (2S)-2-amino-2-[(5S)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
SMILES: N[C@H](C(=O)O)[C@@H]1CC(Cl)=NO1
SELFIES: [N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][C][C][Branch1][C][Cl][=N][O][Ring1][=Branch1]
InChI: InChI=1S/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4-/m0/s1
Topological polar surface area: 84.9
XLogP: -2.7
The molecule is a N-acyl-(4E,14Z)-sphingadienine in which the N-acyl group is specified as octadecanoyl. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-(4E,14Z)-sphingadienine and a N-stearoyl-sphingoid base. It derives from an octadecanoic acid.
IUPAC name: N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]octadecanamide
SMILES: CCC/C=C\CCCCCCCC/C=C/[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][/C][=C][\C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h8,10,29,31,34-35,38-39H,3-7,9,11-28,30,32-33H2,1-2H3,(H,37,40)/b10-8-,31-29+/t34-,35+/m0/s1
Topological polar surface area: 69.6
XLogP: 13.0
The molecule is a sodium salt resulting from the formal reaction of (S)-haloxyfop with 1 mol eq. of sodium hydride. The agrochemical herbicide haloxyfop-sodium is an equimolar mixture of (S)-haloxyfop-sodium and its enantiomer. It is an enantiomer of a haloxyfop-P-sodium.
IUPAC name: sodium;(2S)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate
SMILES: C[C@H](Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)[O-].[Na+]
SELFIES: [C][C@H1][Branch2][Ring2][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O-1].[Na+1]
InChI: InChI=1S/C15H11ClF3NO4.Na/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19;/h2-8H,1H3,(H,21,22);/q;+1/p-1/t8-;/m0./s1
Topological polar surface area: 71.5
The molecule is a carbobicyclic compound consisting of two ortho-fused cyclopentane rings and containing one double bond located at position 2. It is a polycyclic olefin and a carbobicyclic compound.
IUPAC name: 1,2,3,3a,4,6a-hexahydropentalene
SMILES: C1=CC2CCCC2C1
SELFIES: [C][=C][C][C][C][C][C][Ring1][Branch1][C][Ring1][Branch2]
InChI: InChI=1S/C8H12/c1-3-7-5-2-6-8(7)4-1/h1,3,7-8H,2,4-6H2
Topological polar surface area: 0.0
XLogP: 2.8
The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of ethanol. It has a role as a plant metabolite. It is a hexadecanoate ester and a long-chain fatty acid ethyl ester.
IUPAC name: ethyl hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C]
InChI: InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3
Topological polar surface area: 26.3
XLogP: 7.8
The molecule is an L-polyhomomethionine in which there are five methylene groups between the alpha-carbon and sulfur atoms. It is a L-polyhomomethionine and a trihomomethionine. It is a tautomer of a L-trihomomethionine zwitterion.
IUPAC name: (2S)-2-amino-7-methylsulfanylheptanoic acid
SMILES: CSCCCCC[C@H](N)C(=O)O
SELFIES: [C][S][C][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H17NO2S/c1-12-6-4-2-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m0/s1
Topological polar surface area: 88.6
XLogP: -1.1
The molecule is an organic chloride salt composed of 1-carbamoyl-7-(diethylamino)-3,4-dihydroxyphenoxazin-5-ium and chloride ions in a 1:1 ratio. A histological dye used in solution with an iron alum mordant as a hematoxylin substitute in the H&E stain. It has a role as a fluorochrome and a histological dye. It contains a Celestin blue B(1+).
IUPAC name: [7-(diethylamino)-3,4-dioxo-10H-phenoxazine-1-carbonyl]azanium;chloride
SMILES: CCN(CC)c1ccc2[nH]c3c(C(=N)O)cc(=O)c(=O)c=3oc2c1.Cl
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][NH1][C][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=Ring1][O][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1].[Cl]
InChI: InChI=1S/C17H17N3O4.ClH/c1-3-20(4-2)9-5-6-11-13(7-9)24-16-14(19-11)10(17(18)23)8-12(21)15(16)22;/h5-8,19H,3-4H2,1-2H3,(H2,18,23);1H
Topological polar surface area: 103.0
The molecule is a metal sulfate in which the metal component is manganese in the +2 oxidation state. It has a role as a nutraceutical. It is a metal sulfate and a manganese molecular entity. It contains a manganese(2+).
IUPAC name: manganese(2+);sulfate
SMILES: O=S(=O)([O-])[O-].[Mn+2]
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[Mn+2]
InChI: InChI=1S/Mn.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
Topological polar surface area: 88.6
The molecule is a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate that is the mono-(5-bromo-4-chloro-indol-3-yl) ester of thymidine 3'-phosphate. It has a role as a chromogenic compound. It is a bromoindole, a chloroindole and a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate. It derives from a thymidine 3'-monophosphate.
IUPAC name: (5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)Oc3c[nH]c4ccc(Br)c(Cl)c34)[C@@H](CO)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][Ring2][N][C@H1][C][C@H1][Branch2][Ring1][=N][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][NH1][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][O][Ring1][Branch2][C@@H1][Branch1][Ring1][C][O][O][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][=C][Ring2][Ring1][=C][O]
InChI: InChI=1S/C18H18BrClN3O8P/c1-8-6-23(18(26)22-17(8)25)14-4-11(13(7-24)29-14)30-32(27,28)31-12-5-21-10-3-2-9(19)16(20)15(10)12/h2-3,5-6,11,13-14,21,24H,4,7H2,1H3,(H,27,28)(H,22,25,26)/t11-,13+,14+/m0/s1
Topological polar surface area: 150.0
XLogP: 1.2
The molecule is a member of the class of oxanes that is oxane which is substituted by a formyl group at position 2 and an acetyloxy group at position 3. It is a member of oxanes, an acetate ester and an aldehyde.
IUPAC name: (2-formyloxan-3-yl) acetate
SMILES: CC(=O)OC1CCCOC1C=O
SELFIES: [C][C][=Branch1][C][=O][O][C][C][C][C][O][C][Ring1][=Branch1][C][=O]
InChI: InChI=1S/C8H12O4/c1-6(10)12-7-3-2-4-11-8(7)5-9/h5,7-8H,2-4H2,1H3
Topological polar surface area: 52.6
XLogP: 0.1
The molecule is a polyunsaturated hydroxy fatty acid anion that is the conjugate base of 15(S)-HETE. It is a hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a 15(S)-HETE.
IUPAC name: (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate
SMILES: CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1
Topological polar surface area: 60.4
XLogP: 5.7
The molecule is an anthracene compound derived by the substitution of -OH groups for hydrogen at C-1 and C-8, and with an oxo group at C-9. It has a role as an antipsoriatic. It derives from an anthrone. It is a tautomer of an anthracene-1,8,9-triol.
IUPAC name: 1,8-dihydroxy-10H-anthracen-9-one
SMILES: O=C1c2c(O)cccc2Cc2cccc(O)c21
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][Ring1][S]
InChI: InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2
Topological polar surface area: 57.5
XLogP: 3.2
The molecule is a lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional dodecanoyl group. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (KDO)2-(lauroyl)-lipid IVA(6-).
IUPAC name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-4-[(3R)-3-hydroxytetradecanoyl]oxy-3-phosphonooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(O)=N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](N=C(O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)O)C[C@@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][=Branch1][Branch2][O][C][C@H1][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Ring2][Ring2][=N][O][O][C@H1][Branch2][Branch1][#C][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][#C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][#C][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][=C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Ring2][#Branch1][O][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1
Topological polar surface area: 632.0
XLogP: 15.9
The molecule is a nicotine N(1')-oxide resulting from the oxidation of the pyrrolidine nitrogen of (S)-nicotine; major species at pH 7.3. It derives from a (S)-nicotine.
IUPAC name: 3-[(2S)-1-methyl-1-oxidopyrrolidin-1-ium-2-yl]pyridine
SMILES: C[N+]1([O-])CCC[C@H]1c1cccnc1
SELFIES: [C][N+1][Branch1][C][O-1][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-,12?/m0/s1
Topological polar surface area: 31.0
XLogP: 0.7
The molecule is a monocarboxylic acid the structure of which is that of butyric acid substituted with a phenyl group at C-4. It is a histone deacetylase inhibitor that displays anticancer activity. It inhibits cell proliferation, invasion and migration and induces apoptosis in glioma cells. It also inhibits protein isoprenylation, depletes plasma glutamine, increases production of foetal haemoglobin through transcriptional activation of the gamma-globin gene and affects hPPARgamma activation. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent, an apoptosis inducer and a prodrug. It derives from a butyric acid. It is a conjugate acid of a 4-phenylbutyrate.
IUPAC name: 4-phenylbutanoic acid
SMILES: O=C(O)CCCc1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
Topological polar surface area: 37.3
XLogP: 2.4
The molecule is a monocarboxylic acid anion that is the conjugate base of allantoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a member of ureas and a monocarboxylic acid anion. It is a conjugate base of an allantoic acid.
IUPAC name: 2,2-bis(carbamoylamino)acetate
SMILES: N=C(O)NC(NC(=N)O)C(=O)[O-]
SELFIES: [N][=C][Branch1][C][O][N][C][Branch1][#Branch1][N][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1
Topological polar surface area: 150.0
XLogP: -1.9
The molecule is 8-epi-Cinchonan in which a hydrogen at position 9 is substituted by hydroxy (R configuration). A diasteroisomer of cinchonine, it occurs in the bark of most varieties of Cinchona shrubs, and is frequently used for directing chirality in asymmetric synthesis. It has a role as a metabolite. It is a cinchona alkaloid and an (8xi)-cinchonan-9-ol. It derives from a hydride of an (8S)-cinchonan.
IUPAC name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
SELFIES: [C][=C][C@H1][C][N][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1
Topological polar surface area: 36.4
XLogP: 2.7
The molecule is a member of the class of styrenes that is 1,2-dimethylbenzene substituted by a vinyl group at position 4. It has a role as a plant metabolite and a volatile oil component.
IUPAC name: 4-ethenyl-1,2-dimethylbenzene
SMILES: C=Cc1ccc(C)c(C)c1
SELFIES: [C][=C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2]
InChI: InChI=1S/C10H12/c1-4-10-6-5-8(2)9(3)7-10/h4-7H,1H2,2-3H3
Topological polar surface area: 0.0
XLogP: 3.4
The molecule is the hydrochloride salt of apraclonidine. It has a role as an alpha-adrenergic agonist and an antiglaucoma drug. It contains an apraclonidine.
IUPAC name: 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;hydrochloride
SMILES: Cl.Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1
SELFIES: [Cl].[N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][N][C][=N][C][C][N][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][=C]
InChI: InChI=1S/C9H10Cl2N4.ClH/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9;/h3-4H,1-2,12H2,(H2,13,14,15);1H
Topological polar surface area: 62.4