introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-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] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=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][=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/C55H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,42-44,48-50,54,65-66H,4,7,10,13,16,19,22-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t44-,48-,49-,50+,54-/m1/s1
Topological polar surface area: 389.0
XLogP: 7.1
The molecule is a cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by a formyl and methyl group, respectively (the 1R,4aS,7S,7aR-diastereomer). It has a role as a plant metabolite. It is a cyclopentapyran, a lactol, an iridoid monoterpenoid and an aldehyde. It derives from a 7-deoxyloganetic acid.
IUPAC name: (1R,4aS,7S,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
SMILES: C[C@H]1CC[C@@H]2C(C=O)=CO[C@@H](O)[C@@H]21
SELFIES: [C][C@H1][C][C][C@@H1][C][Branch1][Ring1][C][=O][=C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][Ring1][N]
InChI: InChI=1S/C10H14O3/c1-6-2-3-8-7(4-11)5-13-10(12)9(6)8/h4-6,8-10,12H,2-3H2,1H3/t6-,8+,9+,10+/m0/s1
Topological polar surface area: 46.5
XLogP: 1.2
The molecule is an alpha-amino acid ester that is the methyl ester of S-[(2E,6E)-farnesyl]-L-cysteine. It is a L-cysteine derivative and an alpha-amino acid ester. It derives from a S-[(2E,6E)-farnesyl]-L-cysteine.
IUPAC name: methyl (2R)-2-amino-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
SMILES: COC(=O)[C@@H](N)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
SELFIES: [C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][S][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C19H33NO2S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-23-14-18(20)19(21)22-5/h8,10,12,18H,6-7,9,11,13-14,20H2,1-5H3/b16-10+,17-12+/t18-/m0/s1
Topological polar surface area: 77.6
XLogP: 5.1
The molecule is a trisaccharide composed of alpha-D-galactopyranose, alpha-D-glucopyranose and beta-D-fructofuranose joined in sequence by 1->6 and 1<->2 glycosidic linkages, respectively. It has a role as a plant metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a raffinose family oligosaccharide and a trisaccharide.
IUPAC name: (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring2][#Branch2][O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@][Branch1][Ring1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
Topological polar surface area: 269.0
XLogP: -5.8
The molecule is the monomethanesulfonic acid salt of delavirdine, a non-nucleoside reverse transcriptase inhibitor with activity specific for HIV-1. Viral resistance emerges rapidly when delavirdine is used alone, so it is therefore used (as the methanesulfonic acid salt) with other antiretrovirals for combination therapy of HIV infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It contains a delavirdine.
IUPAC name: methanesulfonic acid;N-[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
SMILES: CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1.CS(=O)(=O)O
SELFIES: [C][C][Branch1][C][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][O][NH1][Ring1][=C][C][C][Ring2][Ring1][=Branch1].[C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C22H28N6O3S.CH4O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20;1-5(2,3)4/h4-8,13-15,24-26H,9-12H2,1-3H3;1H3,(H,2,3,4)
Topological polar surface area: 182.0
The molecule is a triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a beta-D-Xylp-(1->2)-beta-D-Glcp-(1->4)-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a bridged compound, a cyclic ether, a secondary alcohol, a trisaccharide derivative, a hexacyclic triterpenoid and a triterpenoid saponin. It derives from a (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol. It derives from a hydride of an oleanane.
IUPAC name: (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4R,5R,6S)-4,5-dihydroxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES: CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][C][O][C@@][Branch2][Branch2][Ring1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][Branch1][Branch1][O][C@@H1][O][C][C@H1][Branch2][Ring2][Ring2][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][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][N][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Ring2][#Branch1][C][C][C@@][Ring2][Ring2][O][Branch1][C][C][C@][Ring2][Ring2][S][Branch1][C][C][C][C@H1][Ring2][Branch1][=Branch1][O][C@@H1][Ring2][Branch1][Branch2][C][Ring2][Branch1][=N]
InChI: InChI=1S/C46H76O16/c1-40(2)14-15-45-21-58-46(27(45)16-40)13-9-26-42(5)11-10-29(41(3,4)25(42)8-12-43(26,6)44(46,7)17-28(45)49)61-37-35(55)32(52)24(20-57-37)60-39-36(33(53)31(51)23(18-47)59-39)62-38-34(54)30(50)22(48)19-56-38/h22-39,47-55H,8-21H2,1-7H3/t22-,23-,24+,25+,26-,27-,28-,29+,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+,42+,43-,44+,45-,46+/m1/s1
Topological polar surface area: 247.0
XLogP: 2.1
The molecule is a branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->4) to a glucosaminyl residue, which is sulfated at O-6 and is also carrying a fucosyl residue at the 3-position. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-hydroxy-2-(sulfooxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H](COS(=O)(=O)O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][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][Ring2][C@H1][Ring2][Ring1][=C][O][C@@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Ring2][Branch1][#Branch1][O]
InChI: InChI=1S/C31H52N2O26S/c1-8-17(40)20(43)21(44)28(53-8)57-25-16(33-10(3)37)27(46)54-14(7-52-60(49,50)51)23(25)56-29-22(45)26(19(42)13(6-35)55-29)59-31(30(47)48)4-11(38)15(32-9(2)36)24(58-31)18(41)12(39)5-34/h8,11-29,34-35,38-46H,4-7H2,1-3H3,(H,32,36)(H,33,37)(H,47,48)(H,49,50,51)/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27+,28-,29-,31-/m0/s1
Topological polar surface area: 455.0
XLogP: -8.7
The molecule is a member of the class of pyrazoles that is 4,5-dihydro-1H-pyrazole substituted by a 2,4-dichlorophenyl group, carboxy group, carboxy group and methyl group at positions 1,3,5 and 5, respectively. It is a member of pyrazoles, a dichlorobenzene and a dicarboxylic acid.
IUPAC name: 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid
SMILES: CC1(C(=O)O)CC(C(=O)O)=NN1c1ccc(Cl)cc1Cl
SELFIES: [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][N][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C12H10Cl2N2O4/c1-12(11(19)20)5-8(10(17)18)15-16(12)9-3-2-6(13)4-7(9)14/h2-4H,5H2,1H3,(H,17,18)(H,19,20)
Topological polar surface area: 90.2
XLogP: 2.5
The molecule is an organoammonium salt resulting from the formal reaction of the carboxy group of (R)-imazapyr with isopropylamine. It contains an isopropylaminium and a (R)-imazapyr(1-). It is an enantiomer of a (S)-imazapyr-isopropylammonium.
IUPAC name: 2-[(4R)-4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl]pyridine-3-carboxylate;propan-2-ylazanium
SMILES: CC(C)N.CC(C)[C@@]1(C)NC(c2ncccc2C(=O)O)=NC1=O
SELFIES: [C][C][Branch1][C][C][N].[C][C][Branch1][C][C][C@@][Branch1][C][C][N][C][Branch1][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=N][C][Ring1][#C][=O]
InChI: InChI=1S/C13H15N3O3.C3H9N/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9;1-3(2)4/h4-7H,1-3H3,(H,17,18)(H,15,16,19);3H,4H2,1-2H3/t13-;/m1./s1
Topological polar surface area: 122.0
The molecule is a guaiane sesquiterpenoid with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is an acetate ester, a gamma-lactone, a guaiane sesquiterpenoid, an organic heterotricyclic compound and a diol.
IUPAC name: [(3aS,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
SMILES: C=C1C(=O)O[C@H]2C=C(C)[C@@H]3[C@@H]([C@@H](O)[C@H]12)[C@](C)(O)C[C@@H]3OC(C)=O
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][C][=C][Branch1][C][C][C@@H1][C@@H1][Branch1][#Branch2][C@@H1][Branch1][C][O][C@H1][Ring1][=N][Ring1][=Branch2][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Ring1][#Branch2][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C17H22O6/c1-7-5-10-13(8(2)16(20)23-10)15(19)14-12(7)11(22-9(3)18)6-17(14,4)21/h5,10-15,19,21H,2,6H2,1,3-4H3/t10-,11-,12-,13+,14-,15-,17+/m0/s1
Topological polar surface area: 93.1
XLogP: 0.3
The molecule is an alkylglucosinolic acid that has pentyl as the alkyl group. It is a conjugate acid of a pentylglucosinolate.
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxyhexanimidothioate
SMILES: CCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][C][C][C][/C][=Branch1][O][=N][/O][S][=Branch1][C][=O][=Branch1][C][=O][O][S][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/C12H23NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1
Topological polar surface area: 200.0
XLogP: 0.1
The molecule is a coenzyme found in all living cells; consists of two nucleotides joined through their 5'-phosphate groups, with one nucleotide containing an adenine base and the other containing nicotinamide. It has a role as a fundamental metabolite and a cofactor. It is a NAD(P)H and a NAD. It is a conjugate acid of a NADH(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1
SELFIES: [N][=C][Branch1][C][O][C][=C][N][Branch2][Branch1][S][C@@H1][O][C@H1][Branch2][Ring2][P][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][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][C][O][C][=C][C][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Topological polar surface area: 318.0
XLogP: -5.7
The molecule is a primary amine comprising an octane skeleton with amino substituents at carbon positions 1 and 8; and an aminomethyl substituent at position 5.
IUPAC name: 4-(aminomethyl)octane-1,8-diamine
SMILES: NCCCCC(CN)CCCN
SELFIES: [N][C][C][C][C][C][Branch1][Ring1][C][N][C][C][C][N]
InChI: InChI=1S/C9H23N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-8,10-12H2
Topological polar surface area: 78.1
XLogP: -0.6
The molecule is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a bacterial xenobiotic metabolite. It is a member of 1-benzofurans, a lignan, a dicarboxylic acid, an olefinic compound and a member of guaiacols. It derives from a ferulic acid. It is a conjugate acid of a (-)-DCA-CC(2-). It is an enantiomer of a (+)-DCA-CC.
IUPAC name: (2R,3R)-5-[(E)-2-carboxyethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
SMILES: COc1cc([C@@H]2Oc3c(OC)cc(/C=C/C(=O)O)cc3[C@H]2C(=O)O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][S][C@@H1][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][C][=C][Ring1][=N][C@H1][Ring1][S][C][=Branch1][C][=O][O][=C][C][=C][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/b6-3+/t17-,18+/m1/s1
Topological polar surface area: 123.0
XLogP: 2.2
The molecule is a long-chain unsaturated fatty acid anion that is the conjugate base of (9S),10-epoxy-(10,12Z)-octadecadienoic acid, arising from deprotonation of the carboxylic acid group. It is a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It derives from a linoleate. It is a conjugate base of a (9S),10-epoxy-(10,12Z)-octadecadienoic acid.
IUPAC name: 8-[(2S,3Z)-3-[(Z)-oct-2-enylidene]oxiran-2-yl]octanoate
SMILES: CCCCC/C=C\C=C1/O[C@H]1CCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][=C][/O][C@H1][Ring1][Ring1][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,13,17H,2-6,8-9,11-12,14-15H2,1H3,(H,19,20)/p-1/b10-7-,16-13-/t17-/m0/s1
Topological polar surface area: 52.7
XLogP: 6.2
The molecule is a benzyltetrahydroisoquinoline that is norlaudanosoline carrying four methyl substituents at positions N-1, O-6, O-7 and O-4'. It is a benzyltetrahydroisoquinoline, a benzylisoquinoline alkaloid, a member of phenols and an aromatic ether. It derives from a norlaudanosoline. It is a conjugate base of a laudanine(1+).
IUPAC name: 5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenol
SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][N][Ring1][=C][C][C][=C][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3
Topological polar surface area: 51.2
XLogP: 3.3
The molecule is an N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine in which the double bond has E-configuration. It is a non-ATP-competitive inhibitor of PLK1 with an IC50 of 9 nM and exhibits anti-cancer properties. It has a role as a microtubule-destabilising agent, an EC 2.7.11.21 (polo kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a conjugate acid of a rigosertib(1-).
IUPAC name: 2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic acid
SMILES: COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1
SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][S][/C][=C][/S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][=C][Ring1][=N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=N]
InChI: InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+
Topological polar surface area: 129.0
XLogP: 2.5
The molecule is an oxopurine that is a derivative of xanthine, methylated at N-1 and N-3 and carrying a 1,3-dioxolan-2-ylmethyl group at N-7, used in the treatment of asthma. It has a role as a bronchodilator agent, an antitussive and an anti-asthmatic drug. It derives from a 7H-xanthine.
IUPAC name: 7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
SMILES: Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
SELFIES: [C][N][C][=Branch1][C][=O][C][=C][Branch1][=C][N][=C][N][Ring1][Branch1][C][C][O][C][C][O][Ring1][Branch1][N][Branch1][C][C][C][Ring1][P][=O]
InChI: InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3
Topological polar surface area: 76.9
XLogP: -0.9
The molecule is a long-chain primary fatty alcohol that is tricosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from bulbs of Polianthes tuberosa, bran from the Italian bread wheat variety Pegaso and its 11 near-isogenic lines, and from the aerial parts of f Centaurea austro-anatolica. It has a role as a plant metabolite. It derives from a hydride of a tricosane.
IUPAC name: tricosan-1-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCCCO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C23H48O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24/h24H,2-23H2,1H3
Topological polar surface area: 20.2
XLogP: 11.1
The molecule is an amino trisaccharide consistinng of beta-D-galactopyranosyl, 2-acetamido-2-deoxy-alpha-D-glucopyranosyl and D-galactopyranose residues joined in sequence by (1->4) and (1->6) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-alpha-D-GlcpNAc.
IUPAC name: N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][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][Ring2][Ring1][S][O]
InChI: InChI=1S/C20H35NO16/c1-5(24)21-9-12(27)17(37-20-16(31)14(29)10(25)6(2-22)35-20)7(3-23)36-19(9)33-4-8-11(26)13(28)15(30)18(32)34-8/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10+,11+,12-,13+,14+,15-,16-,17-,18?,19+,20+/m1/s1
Topological polar surface area: 278.0
XLogP: -6.9
The molecule is a sesquiterpenoid that is bisabola-2,10-diene substituted by a peroxy group between positions 2 and 10 (the 1R,4S,6R stereoisomer). Isolated from Artemisia stolonifera and Eupatorium rufescens, it exhibits antineoplastic and antiplasmodial activity. It has a role as a metabolite, an antineoplastic agent and an antiplasmodial drug. It is an organic peroxide and a sesquiterpenoid. It derives from a hydride of a bisabolane.
IUPAC name: (1R,4S,7R)-5-methyl-7-[(2S)-6-methylhept-5-en-2-yl]-2,3-dioxabicyclo[2.2.2]oct-5-ene
SMILES: CC(C)=CCC[C@H](C)[C@H]1C[C@@H]2OO[C@H]1C=C2C
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@H1][Branch1][C][C][C@H1][C][C@@H1][O][O][C@H1][Ring1][=Branch1][C][=C][Ring1][=Branch1][C]
InChI: InChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-9-14-12(4)8-15(13)17-16-14/h6,8,11,13-15H,5,7,9H2,1-4H3/t11-,13+,14-,15-/m0/s1
Topological polar surface area: 18.5
XLogP: 4.0
The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-dihydroanticapsin; major species at pH 7.3. It is a tautomer of a L-dihydroanticapsin.
IUPAC name: (2S)-2-azaniumyl-3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate
SMILES: N[C@@H](C[C@@H]1CC[C@@H](O)[C@@H]2O[C@H]12)C(=O)O
SELFIES: [N][C@@H1][Branch1][S][C][C@@H1][C][C][C@@H1][Branch1][C][O][C@@H1][O][C@H1][Ring1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H15NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-8,11H,1-3,10H2,(H,12,13)/t4-,5-,6+,7+,8-/m0/s1
Topological polar surface area: 101.0
XLogP: -2.5
The molecule is a pyrimidine ribonucleoside 5'-diphosphate having cytosine as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine ribonucleoside 5'-diphosphate and a cytidine 5'-phosphate. It is a conjugate acid of a CDP(3-).
IUPAC name: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1
SELFIES: [N][=C][C][=C][N][Branch2][Ring1][P][C@@H1][O][C@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][S][O][C][Branch1][C][O][=N][Ring2][Ring1][Branch2]
InChI: InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Topological polar surface area: 222.0
XLogP: -4.5