introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a polyketide that is monacolin L bearing an additional hydroxy substituent at position 8. It has a role as an antimicrobial agent, a fungal metabolite and an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a secondary alcohol, a polyketide, a carbobicyclic compound, a member of 2-pyranones and a member of hexahydronaphthalenes. It derives from a monacolin L.
IUPAC name: (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILES: C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](O)C1
SELFIES: [C][C@H1][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch1][P][C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][Ring1][Branch2][C@H1][Ring1][P][C@@H1][Branch1][C][O][C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C19H28O4/c1-11-7-13-4-3-12(2)16(19(13)17(21)8-11)6-5-15-9-14(20)10-18(22)23-15/h3-4,7,11-12,14-17,19-21H,5-6,8-10H2,1-2H3/t11-,12-,14+,15+,16-,17-,19-/m0/s1
Topological polar surface area: 66.8
XLogP: 2.3
The molecule is a member of the class of fluoromethanes that is methane in which a single hydrogen is substituted by a fluorine atom. It has a role as a refrigerant. It is a member of fluoromethanes, a fluorohydrocarbon and a member of methyl halides.
IUPAC name: fluoromethane
SMILES: CF
SELFIES: [C][F]
InChI: InChI=1S/CH3F/c1-2/h1H3
Topological polar surface area: 0.0
XLogP: 0.6
The molecule is an organic thiophosphate, an organophosphate insecticide, an organochlorine insecticide and a member of monochlorobenzenes. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a 4-bromo-2-chlorophenol.
IUPAC name: 4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
SMILES: CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl
SELFIES: [C][C][C][S][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3
Topological polar surface area: 60.8
XLogP: 4.7
The molecule is an oligopeptide comprising nine D-glutamic acid residues linked by peptidic bonds between the amino and gamma-carboxy groups. It derives from a D-glutamic acid.
IUPAC name: (2R)-2-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILES: N[C@H](CCC(O)=N[C@H](CCC(O)=N[C@H](CCC(O)=N[C@H](CCC(O)=N[C@H](CCC(O)=N[C@H](CCC(O)=N[C@H](CCC(O)=N[C@H](CCC(O)=N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
SELFIES: [N][C@H1][Branch2][#Branch2][#Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][=Branch2][#Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Branch2][#Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][#Branch1][#Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][=Branch1][#Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Branch1][#Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring2][#Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][#Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C45H65N9O28/c46-19(37(65)66)1-10-28(55)47-20(38(67)68)2-11-29(56)48-21(39(69)70)3-12-30(57)49-22(40(71)72)4-13-31(58)50-23(41(73)74)5-14-32(59)51-24(42(75)76)6-15-33(60)52-25(43(77)78)7-16-34(61)53-26(44(79)80)8-17-35(62)54-27(45(81)82)9-18-36(63)64/h19-27H,1-18,46H2,(H,47,55)(H,48,56)(H,49,57)(H,50,58)(H,51,59)(H,52,60)(H,53,61)(H,54,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)/t19-,20-,21-,22-,23-,24-,25-,26-,27-/m1/s1
Topological polar surface area: 632.0
XLogP: -9.6
The molecule is a pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine which is substituted by a 2-(3-methoxyanilino)pyrimidin-4-yl group at position 3 and by an ethoxy group at position 6. It is a CLK4 kinase inhibitor. It has a role as an EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor. It is a pyrazolopyridazine, an aromatic ether, a substituted aniline, a secondary amino compound and a member of pyrimidines.
IUPAC name: 4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-(3-methoxyphenyl)pyrimidin-2-amine
SMILES: CCOc1ccc2c(-c3ccnc(Nc4cccc(OC)c4)n3)cnn2n1
SELFIES: [C][C][O][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=N][Ring1][#C][C][=N][N][Ring2][Ring1][Ring2][N][=Ring2][Ring1][Branch2]
InChI: InChI=1S/C19H18N6O2/c1-3-27-18-8-7-17-15(12-21-25(17)24-18)16-9-10-20-19(23-16)22-13-5-4-6-14(11-13)26-2/h4-12H,3H2,1-2H3,(H,20,22,23)
Topological polar surface area: 86.5
XLogP: 3.1
The molecule is a hydroxypolyether in which a hydroxy-poly(ethylene oxide) chain is connected to each of the methyl groups of neopentane. It is commonly used to crystallise proteins. It has a role as a crystallisation adjutant.
IUPAC name: 2-[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]ethanol
SMILES: OCCOCC(COCCO)(COCCO)COCCO
SELFIES: [O][C][C][O][C][C][Branch1][=Branch1][C][O][C][C][O][Branch1][=Branch1][C][O][C][C][O][C][O][C][C][O]
InChI: InChI=1S/C13H28O8/c14-1-5-18-9-13(10-19-6-2-15,11-20-7-3-16)12-21-8-4-17/h14-17H,1-12H2
Topological polar surface area: 118.0
XLogP: -3.0
The molecule is an alditol 5-phosphate and a xylitol phosphate. It derives from a xylitol. It is a conjugate acid of a xylitol 5-phosphate(2-).
IUPAC name: [(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@@H](O)[C@H](O)[C@@H](O)CO
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5+/m0/s1
Topological polar surface area: 148.0
XLogP: -4.1
The molecule is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(2-methylpropyl)phenyl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antipyretic, a xenobiotic, an environmental contaminant, a radical scavenger and a drug allergen. It derives from a propionic acid. It is a conjugate acid of an ibuprofen(1-).
IUPAC name: 2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILES: CC(C)Cc1ccc(C(C)C(=O)O)cc1
SELFIES: [C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][O]
InChI: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
Topological polar surface area: 37.3
XLogP: 3.5
The molecule is a triterpenoid saponin that is composed of soyasapogenol A having an alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage. It is a pentacyclic triterpenoid, a triterpenoid saponin, a trisaccharide derivative and a carbohydrate acid derivative. It derives from a soyasapogenol A.
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)[C@@H](O)[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch2][#C][O][C@H1][C@H1][Branch2][#Branch1][#Branch2][O][C@H1][C@H1][Branch2][=Branch1][C][O][C@H1][C][C][C@@][Branch1][C][C][C@@H1][Branch2][Ring2][=N][C][C][C@][Branch1][C][C][C@@H1][Ring1][Branch2][C][C][=C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@][Ring1][#Branch2][Branch1][C][C][C][C][C@][Ring1][#C][Ring2][Ring1][Ring2][C][C@@][Ring2][Ring1][=C][Branch1][C][C][C][O][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][N][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Branch1][#Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][P][O]
InChI: InChI=1S/C48H78O19/c1-20-27(51)29(53)33(57)40(62-20)66-35-30(54)28(52)23(18-49)63-41(35)67-36-32(56)31(55)34(39(60)61)65-42(36)64-26-12-13-45(5)24(46(26,6)19-50)11-14-48(8)25(45)10-9-21-22-17-43(2,3)37(58)38(59)44(22,4)15-16-47(21,48)7/h9,20,22-38,40-42,49-59H,10-19H2,1-8H3,(H,60,61)/t20-,22-,23+,24+,25+,26-,27-,28-,29+,30-,31-,32-,33+,34-,35+,36+,37-,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
Topological polar surface area: 315.0
XLogP: 1.2
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and stearoyl respectively. It is a conjugate base of a 1-heptadecanoyl-2-stearoyl-sn-glycero-3-phosphate.
IUPAC name: [(2R)-3-heptadecanoyloxy-2-octadecanoyloxypropyl] phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C38H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H2,41,42,43)/p-2/t36-/m1/s1
Topological polar surface area: 125.0
XLogP: 14.4
The molecule is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of 2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetic acid (HP-DO3A). It is a conjugate base of a H3HP-DO3A.
IUPAC name: 2-[4,7-bis(carboxylatomethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILES: CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1
SELFIES: [C][C][Branch1][C][O][C][N][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/p-3
Topological polar surface area: 154.0
XLogP: -6.2
The molecule is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as hexanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 34:0(1-). It derives from a N-hexadecanoylsphinganine.
IUPAC name: [(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: CCCCCCCCCCCCCCCC([O-])=N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C40H80NO11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(42)32(31-51-53(49,50)52-40-38(47)36(45)35(44)37(46)39(40)48)41-34(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,35-40,42,44-48H,3-31H2,1-2H3,(H,41,43)(H,49,50)/p-1/t32-,33+,35?,36-,37+,38+,39+,40?/m0/s1
Topological polar surface area: 209.0
XLogP: 9.5
The molecule is a 1-(phosphoribosyl)imidazolecarboxamide that is the 5-(5-phospho-beta-D-ribosylamino)methylidene derivative of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. It has a role as a metabolite and an Escherichia coli metabolite. It is a conjugate acid of a 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide(4-).
IUPAC name: [(2R,3S,4R,5R)-5-[(Z)-[[5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]amino]methylideneamino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N=CN[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=Branch1][C][=O][C][N][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=Ring2][Ring1][C][N][=C][N][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
Topological polar surface area: 318.0
XLogP: -7.0
The molecule is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 6 of aureusidin via a glycosidic linkage. It is a beta-D-glucoside and a hydroxyaurone. It derives from an aureusidin.
IUPAC name: (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
SMILES: O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21
SELFIES: [O][=C][/C][=Branch1][S][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][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][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#C]
InChI: InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)30-9-5-12(25)16-13(6-9)31-14(17(16)26)4-8-1-2-10(23)11(24)3-8/h1-6,15,18-25,27-29H,7H2/b14-4-/t15-,18-,19+,20-,21-/m1/s1
Topological polar surface area: 186.0
XLogP: 0.9
The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from a lactose and a beta-D-GlcpNAc-(1->6)-beta-D-Galp.
IUPAC name: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][#Branch2][O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C20H35NO16/c1-5(24)21-9-12(27)10(25)6(2-22)35-19(9)33-4-8-11(26)13(28)16(31)20(36-8)37-17-7(3-23)34-18(32)15(30)14(17)29/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 linear trisaccharide derivative consisting of N-acetyl-alpha-D-glucosamine, alpha-L-rhamnose and N-acetyl-beta-D-galactosamine residues linked sequentially (1->2) and (1->4) with the N-acetylgalactosamine residue linked glycosidically to a 5-aminopentyl group. It is a trisaccharide derivative and a glycoside.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6R)-5-acetamido-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](OCCCCCN)O[C@H](CO)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][Branch2][O][C][C][C][C][C][N][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring2][N][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C27H49N3O15/c1-11-18(35)22(39)24(45-26-16(29-12(2)33)20(37)19(36)14(9-31)42-26)27(41-11)44-23-15(10-32)43-25(40-8-6-4-5-7-28)17(21(23)38)30-13(3)34/h11,14-27,31-32,35-39H,4-10,28H2,1-3H3,(H,29,33)(H,30,34)/t11-,14+,15+,16+,17+,18-,19+,20+,21+,22+,23-,24+,25+,26+,27-/m0/s1
Topological polar surface area: 281.0
XLogP: -5.2
The molecule is a glycophytoceramide having a 4-O-(4-fluorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
IUPAC name: N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-5-[(4-fluorophenyl)methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(F)cc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
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][Branch2][Ring2][Ring1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C57H104FNO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-52(62)59-49(53(63)50(61)38-36-34-32-30-28-16-14-12-10-8-6-4-2)46-67-57-55(65)54(64)56(51(44-60)68-57)66-45-47-40-42-48(58)43-41-47/h40-43,49-51,53-57,60-61,63-65H,3-39,44-46H2,1-2H3,(H,59,62)/t49-,50+,51+,53-,54+,55+,56-,57-/m0/s1
Topological polar surface area: 158.0
XLogP: 17.6
The molecule is a labdane diterpenoid that is isolated from the fruits of Vitex trifolia L. and Vitex agnus-castus It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is an acetate ester, a carbobicyclic compound, a labdane diterpenoid, a tertiary alcohol and a butenolide.
IUPAC name: [(1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
SMILES: CC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@@]2(C)CCCC(C)(C)[C@H]12
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][C][C][C@][Branch1][C][O][Branch1][=N][C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C@@][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][Ring1][=Branch2]
InChI: InChI=1S/C22H34O5/c1-14-11-17(27-15(2)23)19-20(3,4)8-6-9-21(19,5)22(14,25)10-7-16-12-18(24)26-13-16/h12,14,17,19,25H,6-11,13H2,1-5H3/t14-,17-,19+,21+,22-/m1/s1
Topological polar surface area: 72.8
XLogP: 3.8
The molecule is an octadecanoid anion that is the conjugate base of (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an octadecanoid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoic acid.
IUPAC name: (Z,11Z)-11-[(3S)-3-[(Z)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoate
SMILES: CC/C=C\C[C@@H]1O/C1=C\C=C/CCCCCCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C@@H1][O][/C][Ring1][Ring1][=C][\C][=C][/C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/p-1/b10-3-,11-8-,17-14-/t16-/m0/s1
Topological polar surface area: 52.7
XLogP: 5.7
The molecule is a long-chain fatty acid that is henicosane in which one of the methyl groups has been oxidised to give the corresponding carboxylic acid. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a henicosanoate.
IUPAC name: henicosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)
Topological polar surface area: 37.3
XLogP: 9.1
The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#10, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#10.
IUPAC name: 9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCC(=O)[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch1][#C][O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C15H28O6/c1-11-12(16)10-13(17)15(21-11)20-9-7-5-3-2-4-6-8-14(18)19/h11-13,15-17H,2-10H2,1H3,(H,18,19)/p-1/t11-,12+,13+,15+/m0/s1
Topological polar surface area: 99.0
XLogP: 2.3
The molecule is a heterodetic cyclic peptide comprising a cyclopentapeptide made up from L-seryl, L-tyrosyl, L-phenylalanyl, L-isoleucyl and L-methoionyl residues and cyclised by formation of an ester bond between the carboxy group of the methionyl residue and the side-chain hydroxy group of the seryl residue. In addition, the exocyclic amino group is acylated by an L-cysteinylamino)ethoxy]ethoxy}acetyl)-L-tyrosyl-L-seryl-L-threonyl group. It has a role as a hapten.
IUPAC name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(3S,6S,9S,12S,15S)-9-benzyl-6-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-3-hydroxybutanamide
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@H](Cc2ccc(O)cc2)N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](CO)N=C(O)[C@H](Cc2ccc(O)cc2)N=C(O)COCCOCCN=C(O)[C@@H](N)CS)[C@@H](C)O)COC(=O)[C@H](CCSC)N=C1O
SELFIES: [C][C][C@H1][Branch1][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][Branch2][=Branch1][Ring2][N][=C][Branch1][C][O][C@@H1][Branch2][Branch1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C][O][C][C][O][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][S][C@@H1][Branch1][C][C][O][C][O][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][S][C][N][=C][Ring2][=Branch1][P][O]
InChI: InChI=1S/C57H80N10O17S2/c1-5-32(2)47-55(79)61-40(19-24-86-4)57(81)84-29-45(54(78)63-42(27-36-13-17-38(71)18-14-36)51(75)62-43(52(76)66-47)25-34-9-7-6-8-10-34)65-56(80)48(33(3)69)67-53(77)44(28-68)64-50(74)41(26-35-11-15-37(70)16-12-35)60-46(72)30-83-23-22-82-21-20-59-49(73)39(58)31-85/h6-18,32-33,39-45,47-48,68-71,85H,5,19-31,58H2,1-4H3,(H,59,73)(H,60,72)(H,61,79)(H,62,75)(H,63,78)(H,64,74)(H,65,80)(H,66,76)(H,67,77)/t32-,33+,39-,40-,41-,42-,43-,44-,45-,47-,48-/m0/s1
Topological polar surface area: 440.0
XLogP: 0.9