introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a polyprenyl glycosyl diphosphate having eleven prenyl units and with 4-O-[di(2R)-1-glycerylphosphono]--N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine as the glycosyl fragment. It is a conjugate acid of a 4-O-[di(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(4-).
IUPAC name: [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6R)-3-acetamido-5-[[(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@H](O)CO)[C@H](O)[C@@H]2N=C(C)O)[C@H](O)[C@H]1N=C(C)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][N][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch2][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C77H132N2O27P4/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-97-109(93,94)106-110(95,96)105-77-71(79-65(14)84)72(87)74(68(48-81)102-77)103-76-70(78-64(13)83)73(88)75(69(49-82)101-76)104-108(91,92)100-52-67(86)51-99-107(89,90)98-50-66(85)47-80/h25,27,29,31,33,35,37,39,41,43,45,66-77,80-82,85-88H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,78,83)(H,79,84)(H,89,90)(H,91,92)(H,93,94)(H,95,96)/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67-,68-,69-,70+,71-,72-,73-,74-,75-,76+,77-/m1/s1
Topological polar surface area: 441.0
XLogP: 9.4
The molecule is a tripeptide that is L-seryl-L-valyl-L-leucine in which the amino group at the N-terminal is substituted by a tert-butoxycarbonyl group and the carboxy group at the C-terminal is substituted by a {(2S,3E)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}amino group. It is a 3C-like protease inhibitor of MERS-CoV and SARS-CoV. It has a role as an anticoronaviral agent and an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor. It is a tripeptide, a member of pyrrolidin-2-ones, a tert-butyl ester, an ethyl ester, an enoate ester and a secondary carboxamide.
IUPAC name: ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILES: CCOC(=O)/C=C/[C@H](C[C@@H]1CCN=C1O)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](N=C(O)[C@H](CO)N=C(O)OC(C)(C)C)C(C)C
SELFIES: [C][C][O][C][=Branch1][C][=O][/C][=C][/C@H1][Branch1][#Branch2][C][C@@H1][C][C][N][=C][Ring1][Branch1][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][=Branch2][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C30H51N5O9/c1-9-43-23(37)11-10-20(15-19-12-13-31-25(19)38)32-26(39)21(14-17(2)3)33-28(41)24(18(4)5)35-27(40)22(16-36)34-29(42)44-30(6,7)8/h10-11,17-22,24,36H,9,12-16H2,1-8H3,(H,31,38)(H,32,39)(H,33,41)(H,34,42)(H,35,40)/b11-10+/t19-,20+,21-,22-,24-/m0/s1
Topological polar surface area: 201.0
XLogP: 1.7
The molecule is dicarboxylate anion of 3-hydroxy-cis,cis-muconic acid; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-cis,cis-muconic acid.
IUPAC name: (2Z,4E)-6-hydroxy-4-oxido-6-oxohexa-2,4-dienoate
SMILES: O=C([O-])/C=C\C([O-])=C/C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][/C][=C][\C][Branch1][C][O-1][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b2-1-,4-3+
Topological polar surface area: 101.0
XLogP: 1.5
The molecule is a hydrochloride resulting from the reaction of equimolar amounts of 3,6-diamino-10-methylacridinium chloride and hydrogen chloride. It has a role as an antibacterial agent, an antiseptic drug, a carcinogenic agent and an intercalator. It contains a 3,6-diamino-10-methylacridinium chloride.
IUPAC name: 10-methylacridin-10-ium-3,6-diamine;chloride;hydrochloride
SMILES: C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Cl.[Cl-]
SELFIES: [C][N+1][=C][C][=C][Branch1][C][N][C][=C][C][Ring1][#Branch1][=C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][S].[Cl].[Cl-1]
InChI: InChI=1S/C14H13N3.2ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;;/h2-8H,1H3,(H3,15,16);2*1H
Topological polar surface area: 55.9
The molecule is a phosphatidylcholine O-40:2 in which the alkyl and acyl groups at positions 1 and 2 are octadecyl and (13Z,16Z)-docosadienoyl respectively. It is a phosphatidylcholine O-40:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a (13Z,16Z)-docosadienoic acid.
IUPAC name: [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [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][O][C@H1][Branch2][Ring1][Branch1][C][O][C][C][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][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C48H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,47H,6-13,15,17-19,21,23-46H2,1-5H3/b16-14-,22-20-/t47-/m1/s1
Topological polar surface area: 94.1
XLogP: 16.6
The molecule is the (R)-enantiomer of laudanine(1+). It is a conjugate acid of a (R)-laudanine. It is an enantiomer of a (S)-laudanine(1+).
IUPAC name: 5-[[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol
SMILES: COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[NH+]2C)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C@@H1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][NH1+1][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/p+1/t16-/m1/s1
Topological polar surface area: 52.4
XLogP: 3.3
The molecule is an oligopeptide composed of L-lysine, L-threonine, L-tryptophan, glycine, L-asparagine, L-leucine, L-valine and L-alanine joined in sequence by peptide linkages; synthetic variant K9A of the yellow fever specific peptide epitope K9F.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
SMILES: CC(C)C[C@H](N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCCCN)N=C(O)CN=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@@H](N=C(O)[C@@H](N)CCCCN)C(C)O)C(O)=N[C@H](C(O)=N[C@@H](C)C(=O)O)C(C)C
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][#Branch1][Ring1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][#C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][C][N][C][Branch1][C][C][O][C][Branch1][C][O][=N][C@H1][Branch1][#C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C47H77N13O12/c1-24(2)19-33(44(68)59-38(25(3)4)45(69)54-26(5)47(71)72)56-43(67)35(21-36(51)62)57-42(66)32(16-10-12-18-49)55-37(63)23-53-41(65)34(20-28-22-52-31-15-8-7-13-29(28)31)58-46(70)39(27(6)61)60-40(64)30(50)14-9-11-17-48/h7-8,13,15,22,24-27,30,32-35,38-39,52,61H,9-12,14,16-21,23,48-50H2,1-6H3,(H2,51,62)(H,53,65)(H,54,69)(H,55,63)(H,56,67)(H,57,66)(H,58,70)(H,59,68)(H,60,64)(H,71,72)/t26-,27?,30-,32-,33-,34-,35-,38-,39-/m0/s1
Topological polar surface area: 427.0
XLogP: -4.2
The molecule is a nucleoside analogue that is adenosine in which the nitrogen at position 7 is replaced by a carbamoyl-substituted carbon. It is a potent inhibitor of protein kinase C. It has a role as a protein kinase inhibitor. It derives from an adenosine.
IUPAC name: 4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILES: N=C(O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
SELFIES: [N][=C][Branch1][C][O][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=N][C][=N][C][Branch1][C][N][=C][Ring2][Ring1][Ring1][Ring1][#Branch1]
InChI: InChI=1S/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/t5-,7-,8-,12-/m1/s1
Topological polar surface area: 170.0
XLogP: -2.5
The molecule is an organic triphosphate formed by condensation between the gamma-phospho group of thymidine 5'-triphosphate and ethanol. It derives from a dTTP and an ethanol.
IUPAC name: [ethoxy(hydroxy)phosphoryl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
SMILES: CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(O)nc2=O)C[C@@H]1O
SELFIES: [C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C12H21N2O14P3/c1-3-24-29(18,19)27-31(22,23)28-30(20,21)25-6-9-8(15)4-10(26-9)14-5-7(2)11(16)13-12(14)17/h5,8-10,15H,3-4,6H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)(H,13,16,17)/t8-,9+,10+/m0/s1
Topological polar surface area: 228.0
XLogP: -4.1
The molecule is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as butyryl while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is a conjugate base of a N-butyryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-(butanoylamino)ethyl [(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN=C([O-])CCC
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][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][=C][Branch1][C][O-1][C][C][C]
InChI: InChI=1S/C43H80NO9P/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35-43(47)53-40(39-52-54(48,49)51-37-36-44-41(45)33-6-3)38-50-42(46)34-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h13,15,19-20,40H,4-12,14,16-18,21-39H2,1-3H3,(H,44,45)(H,48,49)/p-1/b15-13-,20-19-/t40-/m1/s1
Topological polar surface area: 140.0
XLogP: 13.0
The molecule is an HETE that is (5Z,7E,11Z,14Z)-icosa-5,7,11,14-tetraenoic acid in which the hydroxy group is located at position 9. It has a role as a metabolite. It is a conjugate acid of a 9-HETE(1-).
IUPAC name: (5Z,7E,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoic acid
SMILES: CCCCC/C=C\C/C=C\CC(O)/C=C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][Branch1][C][O][/C][=C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+
Topological polar surface area: 57.5
XLogP: 5.2
The molecule is an oligomycin with formula C44H72O11 that is oligomycin A in which the methyl substituent adjacent to the spirocyclic centre has been replaced by a hydrogen. It has a role as an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor, an antineoplastic agent and a nematicide. It is an oligomycin, a pentol, a triketone and an antibiotic antifungal agent.
IUPAC name: (1S,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione
SMILES: CC[C@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O[C@H]2C[C@@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)O[C@@H](CC1)[C@H]2C
SELFIES: [C][C][C@H1][/C][=C][/C][=C][/C][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][/C][=C][/C][=Branch1][C][=O][O][C@H1][C][C@@][Branch2][Ring1][Ring1][C][C][C@H1][Branch1][C][C][C@H1][Branch1][#Branch1][C][C@@H1][Branch1][C][C][O][O][Ring1][O][O][C@@H1][Branch1][=Branch1][C][C][Ring2][Branch1][Ring1][C@H1][Ring2][Ring1][C][C]
InChI: InChI=1S/C44H72O11/c1-11-33-16-14-12-13-15-27(4)41(50)43(10,52)42(51)32(9)40(49)31(8)39(48)30(7)38(47)26(3)17-20-37(46)53-36-24-44(54-34(19-18-33)29(36)6)22-21-25(2)35(55-44)23-28(5)45/h12-14,16-17,20,25-36,38,40-41,45,47,49-50,52H,11,15,18-19,21-24H2,1-10H3/b13-12+,16-14+,20-17+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41-,43+,44-/m0/s1
Topological polar surface area: 180.0
XLogP: 6.6
The molecule is a para-terphenyl that consists of 1,4-diphenylbenzene substituted by acetyloxy groups at positions 3', 5' and 6', hydroxy groups at positions 4 and 4'' and a (3-phenylpropanoyl)oxy group at position 2'. It is isolated from the fruit body of the mushroom Paxillus curtisii and exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is an acetate ester, a 3-phenylpropionate ester, a member of phenols and a para-terphenyl. It derives from a hydride of a 1,4-diphenylbenzene.
IUPAC name: [2,4,5-triacetyloxy-3,6-bis(4-hydroxyphenyl)phenyl] 3-phenylpropanoate
SMILES: CC(=O)Oc1c(OC(C)=O)c(-c2ccc(O)cc2)c(OC(=O)CCc2ccccc2)c(OC(C)=O)c1-c1ccc(O)cc1
SELFIES: [C][C][=Branch1][C][=O][O][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Branch1][S][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][Ring2][Ring1][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C33H28O10/c1-19(34)40-30-28(23-10-14-25(37)15-11-23)32(42-21(3)36)33(43-27(39)18-9-22-7-5-4-6-8-22)29(31(30)41-20(2)35)24-12-16-26(38)17-13-24/h4-8,10-17,37-38H,9,18H2,1-3H3
Topological polar surface area: 146.0
XLogP: 5.4
The molecule is a N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as hexadecanoyl (palmitoyl). It is a conjugate base of a N-hexadecanoylsphingosine 1-phosphate.
IUPAC name: [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] phosphate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])O)N=C([O-])CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][N][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C34H68NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41-42(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36H,3-26,28,30-31H2,1-2H3,(H,35,37)(H2,38,39,40)/p-2/b29-27+/t32-,33+/m0/s1
Topological polar surface area: 122.0
XLogP: 11.6
The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any cholestenoic acid.
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] (2S,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanethioate
SMILES: C[C@H](CCC[C@H](C)C(=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)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][=C][C][C][C][C@H1][Branch1][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][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/t27-,28+,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1
Topological polar surface area: 406.0
XLogP: 1.6
The molecule is a tetramethoxyflavone that is flavone substituted by am ethoxy group at position 4' and methoxy groups at positions 5, 6, 7 and 8. It derives from a flavone.
IUPAC name: 2-(4-ethoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one
SMILES: CCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1
SELFIES: [C][C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][=C][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C21H22O7/c1-6-27-13-9-7-12(8-10-13)15-11-14(22)16-17(23-2)19(24-3)21(26-5)20(25-4)18(16)28-15/h7-11H,6H2,1-5H3
Topological polar surface area: 72.4
XLogP: 3.4
The molecule is a trisaccharide consisting of alpha-L-fucopyranose and beta-D-galactose residues joined by a (1->4) glycosidic bond in which the hydroxy group at position 3 of the galactopyranose ring has been converted into the corresponding beta-D-glucopyranosyl derivative.
IUPAC name: (2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][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][Branch1][C][O][O][C@@H1][Ring2][Ring1][Ring2][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O15/c1-4-7(21)9(23)11(25)17(29-4)32-14-6(3-20)30-16(28)13(27)15(14)33-18-12(26)10(24)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8+,9+,10-,11-,12+,13+,14-,15+,16?,17-,18-/m0/s1
Topological polar surface area: 248.0
XLogP: -5.8
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of prenyl phosphate; major species at pH 7.3. It is a conjugate base of a prenyl phosphate.
IUPAC name: 3-methylbut-2-enyl phosphate
SMILES: CC(C)=CCOP(=O)([O-])[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H2,6,7,8)/p-2
Topological polar surface area: 72.4
XLogP: -0.2
The molecule is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of palmitic (hexadecanoic) acid. It has a role as an anti-inflammatory drug, an antihypertensive agent, a neuroprotective agent and an anticonvulsant. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid and a N-(saturated fatty acyl)ethanolamine. It derives from a hexadecanoic acid.
IUPAC name: N-(2-hydroxyethyl)hexadecanamide
SMILES: CCCCCCCCCCCCCCCC(O)=NCCO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][O]
InChI: InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)
Topological polar surface area: 49.3
XLogP: 6.2
The molecule is a member of the class of phenols that is phenol having a methoxy-substituent at the 3-position. It is a member of phenols and a monomethoxybenzene. It derives from a resorcinol.
IUPAC name: 3-methoxyphenol
SMILES: COc1cccc(O)c1
SELFIES: [C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
InChI: InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3
Topological polar surface area: 29.5
XLogP: 1.6
The molecule is an L-glutamic acid derivative obtained by replacement of one of the amino hydrogens of L-glutamic acid has been replaced by a (2S)-2-amino-2-carboxyethyl group. It has a role as a bacterial metabolite. It is a L-glutamic acid derivative and a tricarboxylic acid. It is a conjugate acid of a N-[(2S)-2-amino-2-carboxyethyl]-L-glutamate(2-).
IUPAC name: (2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]pentanedioic acid
SMILES: N[C@@H](CN[C@@H](CCC(=O)O)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][C][C][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H14N2O6/c9-4(7(13)14)3-10-5(8(15)16)1-2-6(11)12/h4-5,10H,1-3,9H2,(H,11,12)(H,13,14)(H,15,16)/t4-,5-/m0/s1
Topological polar surface area: 150.0
XLogP: -6.6
The molecule is a monoterpenoid indole alkaloid with formula C21H26N2O2. It is a monoterpenoid indole alkaloid, a primary alcohol, a tertiary amino compound, an organic heteropentacyclic compound and an acetamide.
IUPAC name: 1-[(1R,9S,10R,11R,12E,17S)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
SMILES: C/C=C1/CN2CC[C@]34c5ccccc5N(C(C)=O)[C@H]3[C@H](CO)[C@H]1C[C@H]24
SELFIES: [C][/C][=C][/C][N][C][C][C@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C@H1][Ring1][N][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][Branch1][C][C@H1][Ring2][Ring1][Branch1][Ring2][Ring1][C]
InChI: InChI=1S/C21H26N2O2/c1-3-14-11-22-9-8-21-17-6-4-5-7-18(17)23(13(2)25)20(21)16(12-24)15(14)10-19(21)22/h3-7,15-16,19-20,24H,8-12H2,1-2H3/b14-3-/t15-,16+,19-,20-,21+/m0/s1
Topological polar surface area: 43.8
XLogP: 1.4
The molecule is a phenolate anion obtained by selective deprotonation of the 2- and 2'-hydroxy groups of 2,2',3-trihydroxydiphenyl ether. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2,2',3-trihydroxydiphenyl ether.
IUPAC name: 3-(2-hydroxyphenoxy)benzene-1,2-diolate
SMILES: [O-]c1ccccc1Oc1cccc([O-])c1O
SELFIES: [O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][C][O-1][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C12H10O4/c13-8-4-1-2-6-10(8)16-11-7-3-5-9(14)12(11)15/h1-7,13-15H/p-2
Topological polar surface area: 75.6
XLogP: 3.7