introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of phenols that is phenol in which the hydrogen at position 2 is replaced by a polyprenyl group. It is a member of phenols, an olefinic compound and a polymer.
IUPAC name: 2-(3-methylbut-2-enyl)phenol
SMILES: CC(C)=CCc1ccccc1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C11H14O/c1-9(2)7-8-10-5-3-4-6-11(10)12/h3-7,12H,8H2,1-2H3
Topological polar surface area: 20.2
XLogP: 3.6
The molecule is a 7alpha-hydroxy steroid, a 26-hydroxy steroid, a cholestanoid and a 3-oxo-Delta(4) steroid. It has a role as a bile acid metabolite.
IUPAC name: (7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][Ring1][C][O][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21-,22+,23+,24-,25+,26+,27-/m1/s1
Topological polar surface area: 57.5
XLogP: 5.9
The molecule is a fourteen-membered macrocyclic diterpene consisting of 12-isopropylidene-1,5,9-trimethylcyclotetradecane having three endocyclic double bonds located at positions 1, 5 and 9. It has a role as a bacterial metabolite. It is a diterpene, a macrocycle and a cycloalkatriene. It derives from a hydride of a cembrane.
IUPAC name: (1E,5E,9E)-1,5,9-trimethyl-12-propan-2-ylidenecyclotetradeca-1,5,9-triene
SMILES: CC(C)=C1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC1
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][Ring1][P]
InChI: InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12H,6-7,9-10,13-15H2,1-5H3/b17-8+,18-12+,19-11+
Topological polar surface area: 0.0
XLogP: 5.4
The molecule is a dipeptide formed from L-leucine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-leucine and a L-tyrosine.
IUPAC name: (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES: CC(C)C[C@H](N)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13-/m0/s1
Topological polar surface area: 113.0
XLogP: -1.9
The molecule is an indole alkaloid fundamental parent, a quinoline alkaloid fundamental parent, a quinoline alkaloid, a monoterpenoid indole alkaloid and an organic heteroheptacyclic compound.
IUPAC name: (4aR,5aS,8aR,13aS,15aS,15bR)-2,4a,5,5a,7,8,13a,14,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline
SMILES: C1=C2CN3CC[C@]45c6ccccc6N6CC[C@H](OC1)[C@@H]([C@H]64)[C@H]2C[C@H]35
SELFIES: [C][=C][C][N][C][C][C@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@H1][Branch1][=Branch1][O][C][Ring2][Ring1][Ring1][C@@H1][Branch1][=Branch1][C@H1][Ring1][Branch2][Ring1][#C][C@H1][Ring2][Ring1][Branch1][C][C@H1][Ring2][Ring1][Branch1][Ring2][Ring1][C]
InChI: InChI=1S/C21H24N2O/c1-2-4-16-15(3-1)21-7-9-22-12-13-6-10-24-17-5-8-23(16)20(21)19(17)14(13)11-18(21)22/h1-4,6,14,17-20H,5,7-12H2/t14-,17-,18-,19-,20-,21+/m0/s1
Topological polar surface area: 15.7
XLogP: 2.2
The molecule is a member of the class of beta-carboline that is 9H-beta-carboline substituted by bromo, methoxy and a methyl group at positions 5, 8 and 1 respectively. It is isolated from a marine bryozoan Pterocella vesiculosa and has been found to exhibit moderate antitumour activity against the P388 murine leukemia cell line. Additionally it shows antimicrobial activity towards the Gram-positive bacterium Bacillus subtilis and the fungi Candida albicans and Trichophyton mentagrophytes. It has a role as a metabolite, an antifungal agent, an antineoplastic agent and an antibacterial agent. It is a member of beta-carbolines, an organobromine compound, an aromatic ether and an alkaloid.
IUPAC name: 5-bromo-8-methoxy-1-methyl-9H-pyrido[3,4-b]indole
SMILES: COc1ccc(Br)c2c1[nH]c1c(C)nccc12
SELFIES: [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][NH1][C][=C][Branch1][C][C][N][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2]
InChI: InChI=1S/C13H11BrN2O/c1-7-12-8(5-6-15-7)11-9(14)3-4-10(17-2)13(11)16-12/h3-6,16H,1-2H3
Topological polar surface area: 37.9
XLogP: 3.4
The molecule is a 3-hydroxyicosanoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-hydroxyicosanoic acid. It is a 3-hydroxyicosanoyl-CoA and a long-chain (3S)-hydroxy fatty acyl-CoA. It is a conjugate acid of a (3S)-3-hydroxyicosanoyl-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] (3S)-3-hydroxyicosanethioate
SMILES: CCCCCCCCCCCCCCCCC[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/C41H74N7O18P3S/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/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t29-,30+,34+,35+,36-,40+/m0/s1
Topological polar surface area: 409.0
XLogP: 2.5
The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as icosyl and (9Z,12Z)-octadecadienoyl respectively. It has a role as a human xenobiotic metabolite. It is a phosphatidylcholine O-38:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a linoleic acid.
IUPAC name: [(2R)-3-icosoxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)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][=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][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/C46H90NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-41-51-43-45(44-53-55(49,50)52-42-40-47(3,4)5)54-46(48)39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h15,17,21,25,45H,6-14,16,18-20,22-24,26-44H2,1-5H3/b17-15-,25-21-/t45-/m1/s1
Topological polar surface area: 94.1
XLogP: 15.5
The molecule is a phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of isobutanol. It has a role as a plasticiser, a teratogenic agent and a PPAR modulator. It is a phthalate ester and a diester. It derives from an isobutanol.
IUPAC name: bis(2-methylpropyl) benzene-1,2-dicarboxylate
SMILES: CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C
SELFIES: [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C]
InChI: InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3
Topological polar surface area: 52.6
XLogP: 4.1
The molecule is a fatty amide of lauric acid. It has a role as a metabolite. It derives from a dodecanoic acid.
IUPAC name: dodecanamide
SMILES: CCCCCCCCCCCC(=N)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=N][O]
InChI: InChI=1S/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H2,13,14)
Topological polar surface area: 43.1
XLogP: 3.5
The molecule is an L-tyrosine derivative having a 3'-O-{[(6-aminohexyl)oxy](hydroxy)phosphoryl}uridine phosphate attached to the phenolic hydroxy group via a phosphoester linkage. It is a uridine bisphosphate and a L-tyrosine derivative.
IUPAC name: (2S)-2-amino-3-[4-[[(2R,3S,4R,5R)-3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphenyl]propanoic acid
SMILES: NCCCCCCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(O)nc2=O)O[C@@H]1COP(=O)(O)Oc1ccc(C[C@H](N)C(=O)O)cc1
SELFIES: [N][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][O][C@@H1][Ring1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][C][=C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=C][Ring1][N]
InChI: InChI=1S/C24H36N4O14P2/c25-10-3-1-2-4-12-38-43(34,35)42-21-18(40-22(20(21)30)28-11-9-19(29)27-24(28)33)14-39-44(36,37)41-16-7-5-15(6-8-16)13-17(26)23(31)32/h5-9,11,17-18,20-22,30H,1-4,10,12-14,25-26H2,(H,31,32)(H,34,35)(H,36,37)(H,27,29,33)/t17-,18+,20+,21+,22+/m0/s1
Topological polar surface area: 280.0
XLogP: -7.3
The molecule is a non-proteinogenic L-alpha-amino acid that is L-tryptophan in which the hydrogen at position 5 of the indole ring has been replaced by a chlorine. It is a non-proteinogenic L-alpha-amino acid, an organochlorine compound and a L-tryptophan derivative. It is a tautomer of a 5-chloro-L-tryptophan zwitterion.
IUPAC name: (2S)-2-amino-3-(5-chloro-1H-indol-3-yl)propanoic acid
SMILES: N[C@@H](Cc1c[nH]c2ccc(Cl)cc12)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H11ClN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1
Topological polar surface area: 79.1
XLogP: -0.2
The molecule is heme b in which the iron has oxidation state +2. It has a role as a human metabolite and a cofactor. It is a heme b and a ferroheme. It is a conjugate acid of a ferroheme b(2-).
IUPAC name: 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron
SMILES: C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[n-]2)c(C)c5C=C)C(C)=C4CCC(=O)O)C(CCC(=O)[O-])=C3C.[Fe]
SELFIES: [C][=C][C][=C][Branch1][C][C][C][=C][C][=N][C][=Branch2][Ring2][=C][=C][C][=N][C][=Branch2][Ring1][Branch2][=C][C][NH1][C][Branch1][=Branch2][C][=C][Ring2][Ring1][C][N-1][Ring1][S][=C][Branch1][C][C][C][=Ring1][=Branch2][C][=C][C][Branch1][C][C][=C][Ring2][Ring1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring2][C][C].[Fe]
InChI: InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/p-2
Topological polar surface area: 101.0
The molecule is an amino disaccharide consisting of beta-D-glucopyranuronic acid having a 4-acetamido-4,6-dideoxy-2-O-methyl-alpha-L-galactopyranosyl attached at the 4-position. It derives from a beta-D-glucuronic acid.
IUPAC name: (2S,3S,4R,5R,6R)-3-[(2S,3S,4R,5S,6S)-5-acetamido-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
SMILES: CO[C@@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2C(=O)O)O[C@@H](C)[C@@H](N=C(C)O)[C@H]1O
SELFIES: [C][O][C@@H1][C@H1][Branch2][Ring1][Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][=Branch1][C][=O][O][O][C@@H1][Branch1][C][C][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C15H25NO11/c1-4-6(16-5(2)17)7(18)11(24-3)15(25-4)27-10-8(19)9(20)14(23)26-12(10)13(21)22/h4,6-12,14-15,18-20,23H,1-3H3,(H,16,17)(H,21,22)/t4-,6+,7+,8+,9+,10-,11-,12-,14+,15-/m0/s1
Topological polar surface area: 184.0
XLogP: -3.5
The molecule is an acetylspermine carrying an acetyl group at position N(1). It has a role as a human metabolite. It is a member of acetamides and an acetylspermine. It is a conjugate base of a N(1)-acetylsperminium(3+).
IUPAC name: N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide
SMILES: CC(O)=NCCCNCCCCNCCCN
SELFIES: [C][C][Branch1][C][O][=N][C][C][C][N][C][C][C][C][N][C][C][C][N]
InChI: InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
Topological polar surface area: 79.2
XLogP: -0.8
The molecule is a leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of leukotriene C3; major species at pH 7.3. It is a leukotriene anion, a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of a leukotriene C3.
IUPAC name: (5S,6R,7E,9E,11Z)-6-[(2R)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-(carboxylatomethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11-trienoate
SMILES: CCCCCCCC/C=C\C=C\C=C\[C@@H](SC[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch2][Ring1][P][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O-1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C30H49N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h9-13,16,22-25,34H,2-8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/p-2/b10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1
Topological polar surface area: 252.0
XLogP: 3.3
The molecule is a trisaccharide that is lactose in which the hydroxy group at position 6 of the galactosyl ring has been glycosylated by a beta-D-galactopyranosyl group. It is a trisaccharide, a D-glucoside and a beta-D-galactoside. It derives from a beta-(1->6)-galactobiose and a lactose.
IUPAC name: (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(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]oxane-3,4,5-triol
SMILES: OC[C@H]1O[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)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@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][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-8(22)10(24)14(28)18(33-6)34-15-5(2-20)31-16(29)12(26)11(15)25/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11-,12-,13-,14-,15-,16?,17-,18+/m1/s1
Topological polar surface area: 269.0
XLogP: -6.9
The molecule is a steroid saponin that consists of digoxigenin having a digitoxosyl residue attached at position 3. It has a role as a metabolite. It is a cardenolide glycoside, a digitoxoside, a monosaccharide derivative and a steroid saponin. It derives from a digoxigenin.
IUPAC name: 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O
SELFIES: [C][C@H1][O][C@@H1][Branch2][Branch1][Branch1][O][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][P][Ring1][N][O][C][Ring2][Ring1][O][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C29H44O8/c1-15-26(33)22(30)13-25(36-15)37-18-6-8-27(2)17(11-18)4-5-20-21(27)12-23(31)28(3)19(7-9-29(20,28)34)16-10-24(32)35-14-16/h10,15,17-23,25-26,30-31,33-34H,4-9,11-14H2,1-3H3/t15-,17-,18+,19-,20-,21+,22+,23-,25+,26-,27+,28+,29+/m1/s1
Topological polar surface area: 126.0
XLogP: 1.1
The molecule is a member of the class of pyrroles that is 2,3-dihydro-1H-pyrrole substituted by a 2-methyl-3-oxodecanoyl group at the nitrogen atom. Isolated from Penicillium citrinum and Penicillium brevicompactum, it exhibits antifungal activity. It has a role as an antifungal agent and a Penicillium metabolite. It is a member of pyrroles, a ketone and a monocarboxylic acid amide.
IUPAC name: 1-(2,3-dihydropyrrol-1-yl)-2-methyldecane-1,3-dione
SMILES: CCCCCCCC(=O)C(C)C(=O)N1C=CCC1
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][C][Ring1][Branch1]
InChI: InChI=1S/C15H25NO2/c1-3-4-5-6-7-10-14(17)13(2)15(18)16-11-8-9-12-16/h8,11,13H,3-7,9-10,12H2,1-2H3
Topological polar surface area: 37.4
XLogP: 3.6
The molecule is a flavonoid oxoanion that is a trianionic form of luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)]. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a carbohydrate acid derivative anion and a flavonoid oxoanion. It is a conjugate base of a luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)].
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxylato-4,5-dihydroxy-2-[5-hydroxy-2-(3-hydroxy-4-oxidophenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc([O-])c4c(=O)cc(-c5ccc([O-])c([O-])c5)oc4c3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][Branch1][#C][O][C@H1][C@H1][Branch2][Ring2][#Branch1][O][C][=C][C][Branch1][C][O-1][=C][C][=Branch1][C][=O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O-1][=C][Ring1][Branch2][O][C][Ring1][#C][=C][Ring2][Ring1][Ring2][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=Branch2][O]
InChI: InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/p-3/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1
Topological polar surface area: 308.0
XLogP: 1.4
The molecule is the stable isotope of germanium with relative atomic mass 72.923459, 7.73 atom percent natural abundance and nuclear spin 9/2.
IUPAC name: germanium-73
SMILES: [Ge]
SELFIES: [Ge]
InChI: InChI=1S/Ge/i1+0
Topological polar surface area: 0.0
The molecule is the 2',3'-cyclic phosphate derivative of 7,8-dihydro-D-neopterin. It is a pterin phosphate, a member of neopterins and a dihydropterin. It derives from a 7,8-dihydroneopterin. It is a conjugate acid of a 7,8-dihydro-D-neopterin 2',3'-cyclic phosphate(1-).
IUPAC name: 2-amino-6-[(S)-hydroxy-[(4R)-2-hydroxy-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl]methyl]-7,8-dihydro-3H-pteridin-4-one
SMILES: N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@H]1COP(=O)(O)O1)=N2
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C][Branch2][Ring1][C][C@H1][Branch1][C][O][C@H1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][Ring1][#Branch1][=N][Ring1][S]
InChI: InChI=1S/C9H12N5O6P/c10-9-13-7-5(8(16)14-9)12-3(1-11-7)6(15)4-2-19-21(17,18)20-4/h4,6,15H,1-2H2,(H,17,18)(H4,10,11,13,14,16)/t4-,6+/m1/s1
Topological polar surface area: 168.0
XLogP: -3.4
The molecule is an aromatic ether that is [3-(4-chlorophenoxy)phenyl]methanol in which the hydroxy group is replaced by a 2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy group. It is an aromatic ether, an organofluorine compound and a member of monochlorobenzenes.
IUPAC name: 1-chloro-4-[3-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene
SMILES: CCOc1ccc(C(COCc2cccc(Oc3ccc(Cl)cc3)c2)C(F)(F)F)cc1
SELFIES: [C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][#Branch2][C][O][C][C][=C][C][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][N]
InChI: InChI=1S/C24H22ClF3O3/c1-2-30-20-10-6-18(7-11-20)23(24(26,27)28)16-29-15-17-4-3-5-22(14-17)31-21-12-8-19(25)9-13-21/h3-14,23H,2,15-16H2,1H3
Topological polar surface area: 27.7
XLogP: 6.9
The molecule is a doubly-charged organic cation arising from protonation of the two tertiary amino functions of methiothepin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a methiothepin.
IUPAC name: 1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1,4-diium
SMILES: CSc1ccc2c(c1)C([NH+]1CC[NH+](C)CC1)Cc1ccccc1S2
SELFIES: [C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring1]
InChI: InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3/p+2
Topological polar surface area: 59.5
XLogP: 4.2
The molecule is a diterpenoid isolated from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid, a carbotricyclic compound and a ketone.
IUPAC name: 2-methyl-6-[(1S,2R,3R,6S,7R)-6-methyl-10-methylidene-3-tricyclo[5.3.0.02,6]decanyl]heptan-4-one
SMILES: C=C1CC[C@@H]2[C@H]1[C@H]1[C@@H](C(C)CC(=O)CC(C)C)CC[C@]12C
SELFIES: [C][=C][C][C][C@@H1][C@H1][Ring1][Branch1][C@H1][C@@H1][Branch1][S][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][C@][Ring1][=C][Ring1][S][C]
InChI: InChI=1S/C20H32O/c1-12(2)10-15(21)11-14(4)16-8-9-20(5)17-7-6-13(3)18(17)19(16)20/h12,14,16-19H,3,6-11H2,1-2,4-5H3/t14?,16-,17-,18+,19-,20+/m1/s1
Topological polar surface area: 17.1
XLogP: 5.1
The molecule is a monocarboxylic acid anion that is the conjugate base of 3,4,5-trimethoxydihydrocinnamic acid, formed by proton loss from the carboxy group. It derives from a propionate. It is a conjugate base of a 3,4,5-trimethoxydihydrocinnamic acid.
IUPAC name: 3-(3,4,5-trimethoxyphenyl)propanoate
SMILES: COc1cc(CCC(=O)[O-])cc(OC)c1OC
SELFIES: [C][O][C][=C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][C][Branch1][Ring1][O][C][=C][Ring1][=N][O][C]
InChI: InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)/p-1
Topological polar surface area: 67.8
XLogP: 1.9
The molecule is a phenanthroline that consists of 1,10-phenanthroline bearing two methyl groups at position 2 and 9 as well as two 4-sulfophenyl groups at positions 4 and 7. It has a role as a chelator. It is a member of phenanthrolines and an arenesulfonic acid. It derives from a hydride of a 1,10-phenanthroline.
IUPAC name: 4-[2,9-dimethyl-7-(4-sulfophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonic acid
SMILES: Cc1cc(-c2ccc(S(=O)(=O)O)cc2)c2ccc3c(-c4ccc(S(=O)(=O)O)cc4)cc(C)nc3c2n1
SELFIES: [C][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=C][Branch1][C][C][N][=C][Ring1][P][C][Ring2][Ring1][Branch1][=N][Ring2][Ring2][Ring1]
InChI: InChI=1S/C26H20N2O6S2/c1-15-13-23(17-3-7-19(8-4-17)35(29,30)31)21-11-12-22-24(14-16(2)28-26(22)25(21)27-15)18-5-9-20(10-6-18)36(32,33)34/h3-14H,1-2H3,(H,29,30,31)(H,32,33,34)
Topological polar surface area: 151.0
XLogP: 4.0