introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 1, 5 and 23. It is a cucurbitacin and a tertiary alpha-hydroxy ketone.
IUPAC name: [(E,6R)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
SMILES: CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
SELFIES: [C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][/C][=C][/C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][O][C@H1][C@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@@H1][C][C][=C][C@@H1][Branch1][P][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][C][C][C][C@][Ring1][=C][Branch1][C][C][C][=Branch1][C][=O][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1][C]
InChI: InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1
Topological polar surface area: 138.0
XLogP: 3.2
The molecule is an amino disaccharide that is that is the 3-O-beta-D-galactopyranoside of 2-amino-2-deoxy-beta-D-galactopyranose. It is a beta-D-galactoside and an amino disaccharide.
IUPAC name: (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [N][C@@H1][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C12H23NO10/c13-5-10(7(17)4(2-15)21-11(5)20)23-12-9(19)8(18)6(16)3(1-14)22-12/h3-12,14-20H,1-2,13H2/t3-,4-,5-,6+,7-,8+,9-,10-,11-,12+/m1/s1
Topological polar surface area: 195.0
XLogP: -4.4
The molecule is a monocarboxylic acid amide that is trans-[(1R)-1-aminoethyl]cyclohexanecarboxamide in which one of the nitrogens of the aminocarbony group is substituted by a pyridine nucleus. It has been shown to exhibit inhibitory activity against Rho-associated protein kinase (ROCK) enzyme. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a monocarboxylic acid amide, a member of pyridines and a primary amino compound.
IUPAC name: 4-[(1R)-1-aminoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
SMILES: C[C@@H](N)C1CCC(C(=O)N=c2cc[nH]cc2)CC1
SELFIES: [C][C@@H1][Branch1][C][N][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][C][C][Ring1][#C]
InChI: InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11?,12?/m1/s1
Topological polar surface area: 68.0
XLogP: 0.9
The molecule is a hydroxy monocarboxylic acid anion. It derives from a butyrate. It is a conjugate base of a 2,3-dihydroxy-3-methylbutanoic acid.
IUPAC name: 2,3-dihydroxy-3-methylbutanoate
SMILES: CC(C)(O)C(O)C(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1
Topological polar surface area: 80.6
XLogP: -0.2
The molecule is an N-acyl-L-alanine resulting from the formal condensation of L-alanine with the carboxy group of benzoic acid. It has a role as a metabolite. It is a N-benzoylalanine and a N-acyl-L-alanine.
IUPAC name: (2S)-2-benzamidopropanoic acid
SMILES: C[C@H](N=C(O)c1ccccc1)C(=O)O
SELFIES: [C][C@H1][Branch1][=C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m0/s1
Topological polar surface area: 66.4
XLogP: 1.2
The molecule is an organic chloride salt having dibenziodolium as the counterion. It has a role as an EC 1.6.3.1. [NAD(P)H oxidase (H2O2-forming)] inhibitor and a G-protein-coupled receptor agonist. It contains a dibenziodolium.
IUPAC name: 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;chloride
SMILES: [Cl-].c1ccc2c(c1)[I+]c1ccccc1-2
SELFIES: [Cl-1].[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][I+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
InChI: InChI=1S/C12H8I.ClH/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h1-8H;1H/q+1;/p-1
Topological polar surface area: 0.0
The molecule is the (R)-enantiomer of 2-O-sulfolactic acid. It is a conjugate acid of a (R)-2-O-sulfonatolactate(2-). It is an enantiomer of a (S)-2-O-sulfolactic acid.
IUPAC name: (2R)-2-sulfooxypropanoic acid
SMILES: C[C@@H](OS(=O)(=O)O)C(=O)O
SELFIES: [C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/t2-/m1/s1
Topological polar surface area: 109.0
XLogP: -0.8
The molecule is a octadecanoid that is (10E,15Z)-octadecadienoic acid carrying three hydroxy substituents at positions 9, 12 and 13. It has a role as a plant metabolite, an antioxidant and an antifungal agent. It is a long-chain fatty acid, an octadecanoid, an oxylipin and a hydroxy polyunsaturated fatty acid.
IUPAC name: (10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid
SMILES: CC/C=C\CC(O)C(O)/C=C/C(O)CCCCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][C][Branch1][C][O][C][Branch1][C][O][/C][=C][/C][Branch1][C][O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+
Topological polar surface area: 98.0
XLogP: 2.6
The molecule is a monocarboxylic acid resulting from the formal 1,4-addition of one of the amino groups of urea to methacrylic acid (the Z isomer), or by the hydrolytic ring cleavage of uracil It is a member of ureas and a monocarboxylic acid. It derives from a methacrylic acid and a uracil. It is a conjugate acid of a (Z)-2-methylureidoacrylate.
IUPAC name: (Z)-3-(carbamoylamino)-2-methylprop-2-enoic acid
SMILES: C/C(=C/NC(=N)O)C(=O)O
SELFIES: [C][/C][=Branch1][Branch2][=C][/N][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H8N2O3/c1-3(4(8)9)2-7-5(6)10/h2H,1H3,(H,8,9)(H3,6,7,10)/b3-2-
Topological polar surface area: 92.4
XLogP: -0.4
The molecule is an N-methyl-L-amino acid that is L-isoleucine in which one of the hydrogens attached to the alpha-nitrogen is substituted by a methyl group. It is a N-methyl-L-alpha-amino acid and a N-methylisoleucine.
IUPAC name: (2S,3S)-3-methyl-2-(methylamino)pentanoic acid
SMILES: CC[C@H](C)[C@H](NC)C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][Ring1][N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t5-,6-/m0/s1
Topological polar surface area: 49.3
XLogP: -1.8
The molecule is a polycyclic ether that is produced by several species of dinoflagellates, and is known to accumulate in both marine sponges and shellfish. A polyketide, polyether derivative of a C38 fatty acid, it is one of the primary causes of diarrhetic shellfish poisoning (DSP). It is a potent inhibitor of specific protein phosphatases and is known to have a variety of negative effects on cells. It has a role as a marine metabolite, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and a calcium ionophore.
IUPAC name: (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid
SMILES: C=C1[C@@H](O)[C@@H]2O[C@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)CC[C@H]2O[C@@H]1[C@@H](O)C[C@H](C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C
SELFIES: [C][=C][C@@H1][Branch1][C][O][C@@H1][O][C@][Branch2][Branch1][#Branch1][C][C][C@H1][Branch2][Ring2][=N][/C][=C][/C@@H1][Branch1][C][C][C@@H1][C][C][Branch1][C][C][=C][C@@][Branch2][Ring1][Branch2][O][C@H1][Branch1][=C][C][C@@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O][C][C][C@H1][Ring1][=N][O][O][Ring2][Ring1][Ring2][O][Ring2][Ring1][=N][C][C][C@H1][Ring2][Ring2][C][O][C@@H1][Ring2][Ring2][#Branch1][C@@H1][Branch1][C][O][C][C@H1][Branch1][C][C][C@H1][O][C@@][Branch1][Branch2][C][C][C][C][O][Ring1][=Branch1][C][C][C@H1][Ring1][O][C]
InChI: InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1
Topological polar surface area: 183.0
XLogP: 3.4
The molecule is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a chloroacetyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-6-[(2-chloroacetyl)amino]hexanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@H](CCCCN=C(O)CCl)N=C(O)[C@H](CC(=O)O)N=C(C)O)[C@@H](C)O)C(O)=NCC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=O)O)C(=O)O)C(C)C
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][#C][N][=C][Branch1][C][O][C@@H1][Branch2][Ring2][P][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][N][C][C][C][C][N][=C][Branch1][C][O][C][Cl][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][C][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch2][Branch1][Ring1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C63H95ClN14O25/c1-8-31(4)51(77-62(101)52(33(6)79)78-53(92)32(5)68-54(93)36(16-12-13-25-66-44(82)28-64)71-59(98)42(27-49(90)91)69-34(7)80)60(99)67-29-45(83)70-41(26-35-14-10-9-11-15-35)58(97)73-39(19-23-47(86)87)57(96)76-50(30(2)3)61(100)74-37(17-21-43(65)81)55(94)72-38(18-22-46(84)85)56(95)75-40(63(102)103)20-24-48(88)89/h9-11,14-15,30-33,36-42,50-52,79H,8,12-13,16-29H2,1-7H3,(H2,65,81)(H,66,82)(H,67,99)(H,68,93)(H,69,80)(H,70,83)(H,71,98)(H,72,94)(H,73,97)(H,74,100)(H,75,95)(H,76,96)(H,77,101)(H,78,92)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,102,103)/t31-,32-,33+,36-,37-,38-,39-,40-,41-,42-,50-,51-,52-/m0/s1
Topological polar surface area: 628.0
XLogP: -3.3
The molecule is a diamino-1,3,5-triazine that is 1,3,5-triazin-2-ol substituted by a tert-butylamino group at position 4 and an ethylamino group at position 6. It is a metabolite of the herbicide terbutylazine, It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound.
IUPAC name: 6-(tert-butylamino)-4-(ethylamino)-1H-1,3,5-triazin-2-one
SMILES: CCN=c1nc(O)[nH]c(NC(C)(C)C)n1
SELFIES: [C][C][N][=C][N][=C][Branch1][C][O][NH1][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][N]
InChI: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)
Topological polar surface area: 77.9
XLogP: 0.3
The molecule is a nucleobase analogue that is uracil substituted at position 5 by a 4,5-dihydroxypentyl group. It has a role as a Mycoplasma genitalium metabolite. It is a nucleobase analogue, a glycol and a pyrimidone. It derives from a uracil.
IUPAC name: 5-(4,5-dihydroxypentyl)-1H-pyrimidine-2,4-dione
SMILES: OCC(O)CCCc1cnc(O)nc1O
SELFIES: [O][C][C][Branch1][C][O][C][C][C][C][=C][N][=C][Branch1][C][O][N][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C9H14N2O4/c12-5-7(13)3-1-2-6-4-10-9(15)11-8(6)14/h4,7,12-13H,1-3,5H2,(H2,10,11,14,15)
Topological polar surface area: 98.7
XLogP: -1.3
The molecule is an acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-carnitinyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-carnitinyl-CoA betaine.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3S)-3-hydroxy-4-(trimethylazaniumyl)butanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(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)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@H](O)C[N+](C)(C)C
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][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][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-3/t16-,17+,21+,22+,23-,27+/m0/s1
Topological polar surface area: 421.0
XLogP: -6.6
The molecule is an oligosaccharide phosphate consisting of four alpha(1->3)-linked D-mannose residues, with the residue at the non-reducing end carrying a phosphate group at position 6, and with that at the reducing end being alpha(1->2)-linked to a further D-mannose residue; prepared from the phosphomannan fraction of Hansenula holstii. It has a role as an epitope.
IUPAC name: [(2R,3S,4S,5S,6R)-6-[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@H](O)[C@@H](O[C@@H]5C(O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C@H1][Branch2][#Branch1][Ring2][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Branch1][#C][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C][Branch1][C][O][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][Ring1][Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][S][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring2][O][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C30H53O29P/c31-1-6-11(35)17(41)25(26(46)51-6)59-30-21(45)24(15(39)9(4-34)54-30)58-29-20(44)23(14(38)8(3-33)53-29)57-28-19(43)22(13(37)7(2-32)52-28)56-27-18(42)16(40)12(36)10(55-27)5-50-60(47,48)49/h6-46H,1-5H2,(H2,47,48,49)/t6-,7-,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: 474.0
XLogP: -10.6
The molecule is a lignan that is 2,3-dihydro-1-benzofuran substituted by a (benzoyloxy)methyl group at position 3, a 4-hydroxy-3-methoxyphenyl group at position 2, a methoxy group at position 7 and a 3-(benzoyloxy)prop-1-en-1-yl group at position 5. It is isolated as a racemate from Euterpe precatoria and exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a lignan, a benzoate ester, a member of phenols, an aromatic ether and a member of 1-benzofurans.
IUPAC name: [(E)-3-[3-(benzoyloxymethyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] benzoate
SMILES: COc1cc(C2Oc3c(OC)cc(/C=C/COC(=O)c4ccccc4)cc3C2COC(=O)c2ccccc2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][Ring2][C][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][P][/C][=C][/C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C34H30O8/c1-38-29-20-25(15-16-28(29)35)31-27(21-41-34(37)24-13-7-4-8-14-24)26-18-22(19-30(39-2)32(26)42-31)10-9-17-40-33(36)23-11-5-3-6-12-23/h3-16,18-20,27,31,35H,17,21H2,1-2H3/b10-9+
Topological polar surface area: 101.0
XLogP: 6.4
The molecule is a steroid ester that is betamethasone in which the hydroxy group at the 17alpha position has been converted to the corresponding pentanoate ester. It has a role as an anti-inflammatory drug. It is a steroid ester, a 20-oxo steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone. It derives from a betamethasone.
IUPAC name: [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
SMILES: CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
SELFIES: [C][C][C][C][C][=Branch1][C][=O][O][C@][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C@@H1][Branch1][C][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][#Branch2][C]
InChI: InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1
Topological polar surface area: 101.0
XLogP: 3.6
The molecule is a triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of hederagenin with beta-D-glucopyranose. It has been isolated from Juglans sinensis. It has a role as a plant metabolite and an anti-inflammatory agent. It is a triterpenoid saponin, a pentacyclic triterpenoid, a monosaccharide derivative, a beta-D-glucoside and a carboxylic ester. It derives from a hederagenin. It derives from a hydride of an oleanane.
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES: CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch2][Ring1][=Branch2][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][C][C@][Branch1][C][C][C][=Branch2][Ring2][C][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring1][O][C][C][C@][Ring1][#C][Ring2][Ring1][Ring2][C][C@@H1][Ring2][Ring2][#Branch1][C][Ring2][Ring2][N]
InChI: InChI=1S/C36H58O9/c1-31(2)13-15-36(30(43)45-29-28(42)27(41)26(40)22(18-37)44-29)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(39)33(4,19-38)23(32)9-12-35(24,34)6/h7,21-29,37-42H,8-19H2,1-6H3/t21-,22+,23+,24+,25-,26+,27-,28+,29-,32-,33-,34+,35+,36-/m0/s1
Topological polar surface area: 157.0
XLogP: 5.0
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as capryl (decanoyl). It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a decanoate ester.
IUPAC name: [(2R)-2,3-di(decanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/t26-/m1/s1
Topological polar surface area: 111.0
XLogP: 7.0
The molecule is an amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence, with one phosphate group attached. It has a role as an epitope. It is an amino pentasaccharide, an oligosaccharide phosphate and a glucosamine oligosaccharide.
IUPAC name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@@H](O[C@]4(C(=O)O)C[C@@H](O[C@]5(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O5)[C@@H](O)[C@@H]([C@H](O)CO)O4)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2N=C(C)O)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch2][=Branch2][S][C][O][C@@H1][O][C@H1][Branch2][#Branch1][=C][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Branch1][=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][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring2][=N][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][O][N][=C][Branch1][C][C][O][O][C@@H1][Ring2][=Branch1][=Branch2][O]
InChI: InChI=1S/C40H65N2O35P/c1-11(46)41-21-27(56)24(53)19(70-33(21)58)9-68-34-22(42-12(2)47)28(57)32(77-78(65,66)67)20(71-34)10-69-38(35(59)60)4-17(25(54)30(74-38)15(50)7-44)73-40(37(63)64)5-18(26(55)31(76-40)16(51)8-45)72-39(36(61)62)3-13(48)23(52)29(75-39)14(49)6-43/h13-34,43-45,48-58H,3-10H2,1-2H3,(H,41,46)(H,42,47)(H,59,60)(H,61,62)(H,63,64)(H2,65,66,67)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34-,38-,39-,40-/m1/s1
Topological polar surface area: 603.0
XLogP: -11.9