introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of aminopyrimidines that is 5-chloro-6-methylpyrimidin-4-amine in which one of the amino hydrogens is replaced by a 1-[4-(difluoromethoxy)phenyl]propyl group. It is an aminopyrimidine, an organochlorine compound, an organofluorine compound, an aromatic ether and a secondary amino compound.
IUPAC name: 5-chloro-N-[1-[4-(difluoromethoxy)phenyl]propyl]-6-methylpyrimidin-4-amine
SMILES: CCC(Nc1ncnc(C)c1Cl)c1ccc(OC(F)F)cc1
SELFIES: [C][C][C][Branch1][=C][N][C][=N][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C15H16ClF2N3O/c1-3-12(21-14-13(16)9(2)19-8-20-14)10-4-6-11(7-5-10)22-15(17)18/h4-8,12,15H,3H2,1-2H3,(H,19,20,21)
Topological polar surface area: 47.0
XLogP: 4.9
The molecule is an O-acylcarnitine in which the O-acyl group is specified as (3R,11Z,14Z)-3-hydroxyicosadienoyl. It has a role as a mouse metabolite.
IUPAC name: 3-[(3R,11Z,14Z)-3-hydroxyicosa-11,14-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCC[C@@H](O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C27H49NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(29)21-27(32)33-25(22-26(30)31)23-28(2,3)4/h9-10,12-13,24-25,29H,5-8,11,14-23H2,1-4H3/b10-9-,13-12-/t24-,25?/m1/s1
Topological polar surface area: 86.7
XLogP: 6.9
The molecule is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-[(+)-7-isojasmonyl]-L-isoleucine; major species at pH 7.3. It is a N-jasmonyl-L-alpha-amino acid anion and a N-[(3R)-jasmonyl]-L-isoleucinate. It is a conjugate base of a N-[(+)-7-isojasmonyl]-L-isoleucine.
IUPAC name: (2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate
SMILES: CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CC([O-])=N[C@H](C(=O)O)[C@@H](C)CC
SELFIES: [C][C][/C][=C][\C][C@@H1][C][=Branch1][C][=O][C][C][C@@H1][Ring1][=Branch1][C][C][Branch1][C][O-1][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][C]
InChI: InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-1/b7-6-/t12-,13+,14-,17-/m0/s1
Topological polar surface area: 86.3
XLogP: 3.3
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 (3R,11Z,14Z,17Z)-3-hydroxyicosatrienoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,11Z,14Z,17Z)-3-hydroxyicosatrienoyl-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] (3R,11Z,14Z,17Z)-3-hydroxyicosa-11,14,17-trienethioate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCC[C@@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C@@H1][Branch1][C][O][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/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,27-30,34-36,40,49,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b6-5-,9-8-,12-11-/t29-,30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 409.0
XLogP: 0.2
The molecule is an alpha-D-glucoside that is (27R)-1,27-dihydroxyoctacosan-3-one on which the hydroxyl hydrogen at position 1 has been replaced by an alpha-D-mannosyl residue. It has a role as a marine metabolite. It is an alpha-D-mannoside, a ketone and a monosaccharide derivative.
IUPAC name: (27R)-27-hydroxy-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-3-one
SMILES: C[C@@H](O)CCCCCCCCCCCCCCCCCCCCCCCC(=O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][Branch1][C][O][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][C][C][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]
InChI: InChI=1S/C34H66O8/c1-28(36)23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24-29(37)25-26-41-34-33(40)32(39)31(38)30(27-35)42-34/h28,30-36,38-40H,2-27H2,1H3/t28-,30-,31-,32+,33+,34+/m1/s1
Topological polar surface area: 137.0
XLogP: 8.6
The molecule is a tricarboxylic acid trianion that is the conjugate base of aconitic acid. It is a conjugate base of an aconitic acid.
IUPAC name: prop-1-ene-1,2,3-tricarboxylate
SMILES: O=C([O-])C=C(CC(=O)[O-])C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
Topological polar surface area: 120.0
XLogP: 1.0
The molecule is a phlorotannin isolated from a brown alga Ecklonia cava which exhibits antioxidant, hepatoprotective and anticoagulant activities. It has a role as a metabolite, a radical scavenger, an EC 3.2.1.20 (alpha-glucosidase) inhibitor, a hepatoprotective agent and an anticoagulant. It is a phlorotannin, an aromatic ether and an oxacycle. It derives from a phloroglucinol.
IUPAC name: 4-[4-[6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxydibenzo-p-dioxin-2-yl]oxy-3,5-dihydroxyphenoxy]dibenzo-p-dioxin-1,3,6,8-tetrol
SMILES: Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(Oc4c(O)cc(Oc5c(O)cc(O)c6c5Oc5c(O)cc(O)cc5O6)cc4O)cc2O3)c1
SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][Branch2][#Branch1][=Branch1][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][=C][Branch1][C][O][C][=C][Branch2][Branch1][Ring1][O][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][N][C][=C][Ring2][Ring1][#Branch2][O][C][=C][Ring2][Ring2][Ring1][O][Ring2][Ring2][#Branch1][=C][Ring2][Branch1][Branch1]
InChI: InChI=1S/C36H22O18/c37-12-1-13(38)3-15(2-12)49-31-22(44)10-25(47)34-35(31)54-30-21(43)8-17(9-27(30)52-34)48-28-19(41)6-16(7-20(28)42)50-32-23(45)11-24(46)33-36(32)53-29-18(40)4-14(39)5-26(29)51-33/h1-11,37-47H
Topological polar surface area: 287.0
XLogP: 4.9
The molecule is conjugate base of (11S)-11-hydroperoxylinoleic acid arising from deprotonation of the carboxylic acid function. It is a hydroperoxy polyunsaturated fatty acid anion and an octadecanoid anion. It is a conjugate base of an (11S)-11-hydroperoxylinoleic acid. It is an enantiomer of an (11R)-11-hydroperoxylinoleate.
IUPAC name: (9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoate
SMILES: CCCCC/C=C\[C@@H](/C=C\CCCCCCCC(=O)[O-])OO
SELFIES: [C][C][C][C][C][/C][=C][\C@@H1][Branch1][#C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/p-1/b14-11-,15-12-/t17-/m0/s1
Topological polar surface area: 69.6
XLogP: 6.2
The molecule is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of linoleic acid. It has a role as a mouse metabolite. It is a linoleoyl bioconjugate and an octadecadienoyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a linoleoyl-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] (9Z,12Z)-octadeca-9,12-dienethioate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=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][=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/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 389.0
XLogP: 1.1
The molecule is a secondary ammonium ion resulting from the protonation of one of the amino groups of (1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-diene-6,9-dione. This is compound 7 of pmid:27690412. It derives from a herquline A(1+). It is a conjugate acid of a (1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-diene-6,9-dione.
IUPAC name: (1S,7R,8R,14S)-17-aza-15-azoniatetracyclo[12.2.2.13,7.18,12]icosa-3(20),12(19)-diene-6,9-dione
SMILES: O=C1CCC2=C[C@@H]1[C@H]1C=C(CCC1=O)C[C@H]1CN[C@H](C[NH2+]1)C2
SELFIES: [O][=C][C][C][C][=C][C@@H1][Ring1][=Branch1][C@H1][C][=C][Branch1][#Branch1][C][C][C][Ring1][=Branch1][=O][C][C@H1][C][N][C@H1][Branch1][Branch1][C][NH2+1][Ring1][=Branch1][C][Ring2][Ring1][C]
InChI: InChI=1S/C18H24N2O2/c21-17-3-1-11-5-13-9-20-14(10-19-13)6-12-2-4-18(22)16(8-12)15(17)7-11/h7-8,13-16,19-20H,1-6,9-10H2/p+1/t13-,14-,15+,16+/m0/s1
Topological polar surface area: 62.8
XLogP: -0.2
The molecule is a lipooligosaccharide consisting of a phenolic phthiocerol core linked to the trisaccharide 3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranose. It has a role as an epitope. It derives from a phenolic phthiocerol.
IUPAC name: (2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[4-[(19S,21R,26R,27S)-19,21-dihydroxy-27-methoxy-26-methylnonacosyl]phenoxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-(methoxymethyl)oxane-3,5-diol
SMILES: CC[C@H](OC)[C@H](C)CCCC[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](COC)[C@@H](O)[C@H](OC)[C@H]3O)[C@@H](OC)[C@H]2OC)cc1
SELFIES: [C][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][Branch2][Branch1][S][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][O][C][C@H1][Ring1][#Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][O][C@H1][O][C@H1][Branch1][Ring2][C][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][O][C][C@H1][Ring1][N][O][C@@H1][Branch1][Ring1][O][C][C@H1][Ring2][Ring1][#Branch1][O][C][C][=C][Ring2][Ring2][O]
InChI: InChI=1S/C60H108O17/c1-11-47(67-6)40(2)30-28-29-33-45(62)38-44(61)32-27-25-23-21-19-17-15-13-12-14-16-18-20-22-24-26-31-43-34-36-46(37-35-43)74-60-57(54(69-8)49(63)41(3)72-60)77-59-56(71-10)55(70-9)52(42(4)73-59)76-58-51(65)53(68-7)50(64)48(75-58)39-66-5/h34-37,40-42,44-45,47-65H,11-33,38-39H2,1-10H3/t40-,41+,42+,44+,45-,47+,48-,49+,50-,51-,52+,53+,54-,55-,56-,57-,58-,59+,60+/m1/s1
Topological polar surface area: 212.0
XLogP: 11.1
The molecule is an N-substituted diamine that is ethylenediamine in which the four amino hydrogens are replaced by 2-pyridylmethyl groups. It has a role as a chelator and an apoptosis inducer. It is a member of pyridines, a tertiary amino compound and a N-substituted diamine. It derives from an ethylenediamine.
IUPAC name: N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine
SMILES: c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1
SELFIES: [C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][Branch2][Ring1][Branch2][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring2][Ring1][S]
InChI: InChI=1S/C26H28N6/c1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26/h1-16H,17-22H2
Topological polar surface area: 58.0
XLogP: 2.1
The molecule is a phosphatidylcholine 38:0 in which the acyl groups at positions 1 and 2 are specified as eicosanoyl and octadecanoyl respectively. It derives from an icosanoic acid and an octadecanoic acid.
IUPAC name: [(2R)-3-icosanoyloxy-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
SELFIES: [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][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][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C46H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h44H,6-43H2,1-5H3/t44-/m1/s1
Topological polar surface area: 111.0
XLogP: 16.7
The molecule is a biflavonoid isolated from the rhizome of Sarcophyte piriei and exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a beta-D-glucoside, a biflavonoid, a monosaccharide derivative and a hydroxyflavonoid.
IUPAC name: (1R,5R,13R)-13-(3,4-dihydroxyphenyl)-9,19-dihydroxy-5-(4-hydroxyphenyl)-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-one
SMILES: O=C1C[C@H](c2ccc(O)cc2)Oc2c1c(O)cc1c2[C@@H]2C[C@@](c3ccc(O)c(O)c3)(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c32)O1
SELFIES: [O][=C][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][Ring1][=N][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@@H1][C][C@@][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Branch2][Ring2][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][O][Ring2][Ring2][C]
InChI: InChI=1S/C36H32O15/c37-13-27-31(44)32(45)33(46)35(49-27)47-17-8-21(41)28-18-12-36(50-25(28)9-17,15-3-6-19(39)20(40)7-15)51-26-11-23(43)30-22(42)10-24(48-34(30)29(18)26)14-1-4-16(38)5-2-14/h1-9,11,18,24,27,31-33,35,37-41,43-46H,10,12-13H2/t18-,24-,27-,31-,32+,33-,35-,36-/m1/s1
Topological polar surface area: 245.0
XLogP: 2.5
The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, a cinnamate ester and a tertiary alpha-hydroxy ketone.
IUPAC name: [(1R,3E,5R,7S,9Z,11R,12S,13S,14S)-1,11-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate
SMILES: C/C1=C/C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](OC(=O)/C=C/c4ccccc4)[C@@H]3[C@H]1O)C2(C)C
SELFIES: [C][/C][=C][/C][C@H1][C@@H1][Branch2][Ring2][=C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C@H1][Branch1][C][C][C@H1][Branch1][S][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring2][Ring1][C][C@H1][Ring2][Ring1][=N][O][C][Ring2][Ring1][N][Branch1][C][C][C]
InChI: InChI=1S/C29H36O5/c1-17-11-13-21-22(28(21,4)5)15-18(2)27(32)29(33)16-19(3)26(24(29)25(17)31)34-23(30)14-12-20-9-7-6-8-10-20/h6-12,14-15,19,21-22,24-26,31,33H,13,16H2,1-5H3/b14-12+,17-11-,18-15+/t19-,21-,22+,24-,25-,26-,29+/m0/s1
Topological polar surface area: 83.8
XLogP: 4.6
The molecule is a benzoate ester resulting from the formal condensation of the carboxy group of salicylic acid with the anomeric hydroxy group of D-glucose. It has a role as a plant metabolite. It is an O-acyl carbohydrate, a D-glucoside, a benzoate ester and a member of phenols. It derives from a salicylic acid.
IUPAC name: [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxybenzoate
SMILES: O=C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1O
SELFIES: [O][=C][Branch2][Ring1][Branch1][O][C][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][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-3-1-2-4-7(6)15/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13?/m1/s1
Topological polar surface area: 137.0
XLogP: -0.2
The molecule is an N,N-dihydroxy-alpha-amino acid having a 8-thianonyl substituent at the 2-position. It derives from a pentahomomethionine. It is a conjugate acid of a N,N-dihydroxypentahomomethioninate.
IUPAC name: 2-(dihydroxyamino)-9-methylsulfanylnonanoic acid
SMILES: CSCCCCCCCC(C(=O)O)N(O)O
SELFIES: [C][S][C][C][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][C][O][O]
InChI: InChI=1S/C10H21NO4S/c1-16-8-6-4-2-3-5-7-9(10(12)13)11(14)15/h9,14-15H,2-8H2,1H3,(H,12,13)
Topological polar surface area: 106.0
XLogP: -0.2
The molecule is a cobalt coordination entity that is methane in which one of the hydrogens is replaced by cobalt(2+) It is a cobalt coordination entity and an organic cation.
IUPAC name: carbanide;cobalt(3+)
SMILES: [CH3-].[Co+3]
SELFIES: [CH3-1].[Co+3]
InChI: InChI=1S/CH3.Co/h1H3;/q-1;+3
Topological polar surface area: 0.0
The molecule is a dioxo monocarboxylic acid and an aldehyde. It derives from a valeric acid. It is a conjugate acid of a 2,5-dioxopentanoate.
IUPAC name: 2,5-dioxopentanoic acid
SMILES: O=CCCC(=O)C(=O)O
SELFIES: [O][=C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)
Topological polar surface area: 71.4
XLogP: -1.0
The molecule is a butenolide that is furan-2(5H)-one substituted by a 3,5-dihydroxyphenyl group at position 3 and a 4-hydroxybenzyl group at position 4. It has been isolated from Penicillium species. It has a role as a Penicillium metabolite. It is a butenolide and a polyphenol.
IUPAC name: 4-(3,5-dihydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]-2H-furan-5-one
SMILES: O=C1OCC(Cc2ccc(O)cc2)=C1c1cc(O)cc(O)c1
SELFIES: [O][=C][O][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring1][=N][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C17H14O5/c18-13-3-1-10(2-4-13)5-12-9-22-17(21)16(12)11-6-14(19)8-15(20)7-11/h1-4,6-8,18-20H,5,9H2
Topological polar surface area: 87.0
XLogP: 2.3
The molecule is a hydrobromide obtained by combining (S)-SKF 38393 with one molar equivalent of hydrogen bromide. It contains a (S)-SKF 38393(1+). It is an enantiomer of a (R)-SKF 38393 hydrobromide.
IUPAC name: (5S)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
SMILES: Br.Oc1cc2c(cc1O)[C@H](c1ccccc1)CNCC2
SELFIES: [Br].[O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][Ring1][S]
InChI: InChI=1S/C16H17NO2.BrH/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11;/h1-5,8-9,14,17-19H,6-7,10H2;1H/t14-;/m0./s1
Topological polar surface area: 52.5
The molecule is a monocarboxylic acid that is (4-hydroxy-3,5-diiodophenyl)propanoic acid in which the phenolic hydroxy group has been replaced by a 4-hydroxyphenyl group. An ionotropic analogue of L-thyroxine. It is an organoiodine compound, an aromatic ether, a member of phenols and a monocarboxylic acid.
IUPAC name: 3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
SMILES: O=C(O)CCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
SELFIES: [O][=C][Branch1][C][O][C][C][C][=C][C][Branch1][C][I][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][I][=C][Ring1][S]
InChI: InChI=1S/C15H12I2O4/c16-12-7-9(1-6-14(19)20)8-13(17)15(12)21-11-4-2-10(18)3-5-11/h2-5,7-8,18H,1,6H2,(H,19,20)
Topological polar surface area: 66.8
XLogP: 4.2
The molecule is a monobactam that is produced by Nocardia uniformis subsp. tsuyamanensis. It has a role as a bacterial metabolite. It is a monobactam, a member of phenols, a dicarboxylic acid and a non-proteinogenic L-alpha-amino acid. It derives from a L-homoserine. It is a tautomer of an isonocardicin C dizwitterion.
IUPAC name: (2S)-2-amino-4-[4-[(1R)-1-amino-2-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-2-oxoethyl]phenoxy]butanoic acid
SMILES: N[C@@H](CCOc1ccc([C@@H](N)C(O)=N[C@H]2CN([C@@H](C(=O)O)c3ccc(O)cc3)C2=O)cc1)C(=O)O
SELFIES: [N][C@@H1][Branch2][Branch1][=Branch1][C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C@@H1][Branch1][C][N][C][Branch1][C][O][=N][C@H1][C][N][Branch2][Ring1][Ring2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][#C][=O][C][=C][Ring2][Ring1][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/t16-,17-,18+,19+/m0/s1
Topological polar surface area: 206.0
XLogP: -4.9
The molecule is a 7-deazaguanine ribonucleoside that is queuosine having a beta-D-mannosyl residue attached at position 5''. It is a beta-D-mannoside and a 7-deazaguanine ribonucleoside. It derives from a queuosine.
IUPAC name: 2-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[[(1S,4S,5R)-4-hydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-yl]amino]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILES: N=c1nc(O)c2c(CN[C@H]3C=C[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][C][Branch2][Ring1][P][C][N][C@H1][C][=C][C@H1][Branch1][C][O][C@@H1][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][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Ring2][Ring2][C][NH1][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C23H33N5O12/c24-23-26-19-12(20(37)27-23)7(4-28(19)21-16(35)14(33)10(5-29)38-21)3-25-8-1-2-9(31)18(8)40-22-17(36)15(34)13(32)11(6-30)39-22/h1-2,4,8-11,13-18,21-22,25,29-36H,3,5-6H2,(H3,24,26,27,37)/t8-,9-,10+,11+,13+,14+,15-,16+,17-,18+,21+,22-/m0/s1
Topological polar surface area: 274.0
XLogP: -5.6
The molecule is a phosphatidylcholine 38:0 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and eicosanoyl respectively. It derives from an icosanoic acid and an octadecanoic acid.
IUPAC name: [(2R)-2-icosanoyloxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)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][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][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/C46H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h44H,6-43H2,1-5H3/t44-/m1/s1
Topological polar surface area: 111.0
XLogP: 16.7