introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a flavonolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a flavonolignan, a dimethoxybenzene, a polyphenol, a secondary alcohol and a primary alcohol.
IUPAC name: 2-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-5,7-dihydroxychromen-4-one
SMILES: COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O[C@@H](CO)[C@H](O)c1ccc(O)cc1
SELFIES: [C][O][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][=N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C26H24O10/c1-33-21-7-14(19-11-18(31)24-17(30)9-16(29)10-20(24)35-19)8-22(34-2)26(21)36-23(12-27)25(32)13-3-5-15(28)6-4-13/h3-11,23,25,27-30,32H,12H2,1-2H3/t23-,25+/m0/s1
Topological polar surface area: 155.0
XLogP: 1.9
The molecule is a divalent inorganic anion obtained by removal of both protons from thiosulfuric acid. It has a role as a human metabolite. It is a sulfur oxoanion, a sulfur oxide and a divalent inorganic anion. It is a conjugate base of a thiosulfate(1-).
IUPAC name: dioxido-oxo-sulfanylidene-lambda6-sulfane
SMILES: O=S([O-])([O-])=S
SELFIES: [O][=S][Branch1][C][O-1][Branch1][C][O-1][=S]
InChI: InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
Topological polar surface area: 104.0
XLogP: 0.2
The molecule is an 11-oxo steroid that is corticosterone in which the hydroxy substituent at the 11beta position has been oxidised to give the corresponding ketone. It has a role as a human metabolite and a mouse metabolite. It is a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, an 11-oxo steroid, a corticosteroid and a primary alpha-hydroxy ketone. It derives from a corticosterone.
IUPAC name: (8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
SELFIES: [C][C@][C][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][P][C][C][C@@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][C][O]
InChI: InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14-,15-,16+,19+,20-,21-/m0/s1
Topological polar surface area: 71.4
XLogP: 1.8
The molecule is a member of the class of hydroxyanthraquinones that is anthracene-9,10-dione substituted by hydroxy groups at positions 3 and 6, a methoxy group at position 1 and a methyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is an aromatic ether and a dihydroxyanthraquinone.
IUPAC name: 3,6-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione
SMILES: COc1c(C)c(O)cc2c1C(=O)c1ccc(O)cc1C2=O
SELFIES: [C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][N][=O]
InChI: InChI=1S/C16H12O5/c1-7-12(18)6-11-13(16(7)21-2)15(20)9-4-3-8(17)5-10(9)14(11)19/h3-6,17-18H,1-2H3
Topological polar surface area: 83.8
XLogP: 2.5
The molecule is an oxopurine that is 1-methyl-7H-xanthine in which the hydrogen attached to the nitrogen at position 3 has been replaced by a propyl group. It has a role as a bronchodilator agent. It derives from a 1-methyl-7H-xanthine and an enprofylline.
IUPAC name: 1-methyl-3-propyl-7H-purine-2,6-dione
SMILES: CCCn1c(=O)n(C)c(=O)c2nc[nH]c21
SELFIES: [C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=C][NH1][C][=Ring1][Branch1][Ring1][N]
InChI: InChI=1S/C9H12N4O2/c1-3-4-13-7-6(10-5-11-7)8(14)12(2)9(13)15/h5H,3-4H2,1-2H3,(H,10,11)
Topological polar surface area: 69.3
XLogP: 1.0
The molecule is a dipeptide composed of 3-cyano-L-alanine and L-glutamine joined by a peptide linkage formed from the side-chain of glutamine. It has a role as a plant metabolite and a mouse metabolite. It derives from a L-glutamine and a 3-cyano-L-alanine.
IUPAC name: (2S)-2-amino-5-[[(1S)-1-carboxy-2-cyanoethyl]amino]-5-oxopentanoic acid
SMILES: N#CC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=O)O
SELFIES: [N][#C][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17)/t5-,6-/m0/s1
Topological polar surface area: 154.0
XLogP: -4.4
The molecule is the D-enantiomer of mannaric acid. It is a conjugate acid of a D-mannarate(1-). It is an enantiomer of a L-mannaric acid.
IUPAC name: (2S,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid
SMILES: O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4-/m0/s1
Topological polar surface area: 156.0
XLogP: -2.5
The molecule is an aromatic amino-acid anion resulting from the removal of a proton from the carboxylic acid group of N-methylanthranilic acid. It is an aminobenzoate and an aromatic amino-acid anion. It derives from an anthranilate. It is a conjugate base of a N-methylanthranilic acid.
IUPAC name: 2-(methylamino)benzoate
SMILES: CNc1ccccc1C(=O)[O-]
SELFIES: [C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)/p-1
Topological polar surface area: 52.2
XLogP: 2.6
The molecule is the phosphoramadite analogue of AMP. It has a role as a Mycoplasma genitalium metabolite. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of an adenosine 5'-phosphoramidate(1-).
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidic acid
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(=O)O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][Branch1][C][N][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 192.0
XLogP: -3.8
The molecule is an organic heterobicyclic compound that consists of (5R)-1-azabicyclo[3.2.0]hept-2-ene bearing a 7-keto substituent. The parent of the class of carbapenems.
IUPAC name: (5R)-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILES: O=C1C[C@H]2CC=CN12
SELFIES: [O][=C][C][C@H1][C][C][=C][N][Ring1][#Branch1][Ring1][Branch1]
InChI: InChI=1S/C6H7NO/c8-6-4-5-2-1-3-7(5)6/h1,3,5H,2,4H2/t5-/m1/s1
Topological polar surface area: 20.3
XLogP: 0.0
The molecule is a monocarboxylic acid that is oxoacetic acid substituted by a (2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino group at position 2. It is an aromatic amide, an ether and a monocarboxylic acid.
IUPAC name: 2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoacetic acid
SMILES: CCc1cccc(C)c1N(C(=O)C(=O)O)C(C)COC
SELFIES: [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][O][C]
InChI: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
Topological polar surface area: 66.8
XLogP: 2.5
The molecule is a tetrapeptide compound with a succinyl group at the N-terminal and a 7-amino-4-methylcoumarin group at the C-terminal. It has a role as a fluorochrome. It is a tetrapeptide and a member of 7-aminocoumarins.
IUPAC name: 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILES: Cc1cc(=O)oc2cc(N=C(O)[C@H](Cc3ccc(O)cc3)N=C(O)[C@@H](N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC(C)C)N=C(O)CCC(=O)O)C(C)C)ccc12
SELFIES: [C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch2][=Branch1][O][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][Branch2][Ring2][=Branch2][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][C][=C][Ring2][Branch1][=Branch1][Ring2][Ring2][P]
InChI: InChI=1S/C40H53N5O10/c1-21(2)16-29(42-33(47)14-15-34(48)49)38(52)43-30(17-22(3)4)39(53)45-36(23(5)6)40(54)44-31(19-25-8-11-27(46)12-9-25)37(51)41-26-10-13-28-24(7)18-35(50)55-32(28)20-26/h8-13,18,20-23,29-31,36,46H,14-17,19H2,1-7H3,(H,41,51)(H,42,47)(H,43,52)(H,44,54)(H,45,53)(H,48,49)/t29-,30-,31-,36-/m0/s1
Topological polar surface area: 229.0
XLogP: 4.3
The molecule is a dihydroxyflavone that is chrysin substituted by a geranyl group at position 8. It is a 7-hydroxyflavonol and a dihydroxyflavone. It derives from a chrysin.
IUPAC name: 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-phenylchromen-4-one
SMILES: CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][Ring1][=Ring1][=N]
InChI: InChI=1S/C25H26O4/c1-16(2)8-7-9-17(3)12-13-19-20(26)14-21(27)24-22(28)15-23(29-25(19)24)18-10-5-4-6-11-18/h4-6,8,10-12,14-15,26-27H,7,9,13H2,1-3H3/b17-12+
Topological polar surface area: 66.8
XLogP: 6.8
The molecule is a benzoate ester that is methyl benzoate substituted by hydroxy groups at positions 3 and 4 and a prenyl group at position 5. Isolated from Piper glabratum and Piper acutifolium, it exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is a benzoate ester, a member of catechols and a methyl ester.
IUPAC name: methyl 3,4-dihydroxy-5-(3-methylbut-2-enyl)benzoate
SMILES: COC(=O)c1cc(O)c(O)c(CC=C(C)C)c1
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][=N]
InChI: InChI=1S/C13H16O4/c1-8(2)4-5-9-6-10(13(16)17-3)7-11(14)12(9)15/h4,6-7,14-15H,5H2,1-3H3
Topological polar surface area: 66.8
XLogP: 3.0
The molecule is the anion resulting from the removal of the proton from the carboxylic acid group of 3,3',5-triiodo-L-thyronine. It is an alpha-amino-acid anion, a monocarboxylic acid anion and an iodothyroninate. It is a conjugate base of a 3,3',5-triiodo-L-thyronine.
IUPAC name: (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate
SMILES: N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][P][C][C][=C][C][Branch1][C][I][=C][Branch1][S][O][C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][I][=C][Ring1][Branch2][C][Branch1][C][I][=C][Ring1][P][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/p-1/t12-/m0/s1
Topological polar surface area: 95.6
XLogP: 2.4
The molecule is the (R)-enantiomer of 1-phenylethanol. It has a role as an animal metabolite. It is an enantiomer of a (S)-1-phenylethanol.
IUPAC name: (1R)-1-phenylethanol
SMILES: C[C@@H](O)c1ccccc1
SELFIES: [C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1
Topological polar surface area: 20.2
XLogP: 1.4
The molecule is a methoxybenzoate having a single methoxy group at the 3-position together with acetyl and methyl substituents at the 4- and 5-positions respectively. It derives from a benzoate. It is a conjugate base of a macrophomic acid.
IUPAC name: 4-acetyl-3-methoxy-5-methylbenzoate
SMILES: COc1cc(C(=O)[O-])cc(C)c1C(C)=O
SELFIES: [C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Branch1][C][C][=C][Ring1][#Branch2][C][Branch1][C][C][=O]
InChI: InChI=1S/C11H12O4/c1-6-4-8(11(13)14)5-9(15-3)10(6)7(2)12/h4-5H,1-3H3,(H,13,14)/p-1
Topological polar surface area: 66.4
XLogP: 2.1
The molecule is a ferriheme consisting of a tetraporphyrin derivative coordinated to a central iron. It is a ferriheme and a heme a. It is a conjugate acid of a ferriheme a3(1-).
IUPAC name: 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S)-1-hydroxy-5,9,13-trimethyltetradecyl]-3,8,13-trimethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(3+)
SMILES: C=CC1=C(C)C2=CC3=NC(=CC4=NC(=C(CCC(=O)O)C4=C[O-])C=c4[n-]c(c(C)c4CCC(=O)O)=CC1=N2)C(C)=C3[C@@H](O)CCCC(C)CCCC(C)CCCC(C)C.[Fe+3]
SELFIES: [C][=C][C][=C][Branch1][C][C][C][=C][C][=N][C][=Branch2][Branch1][Ring1][=C][C][=N][C][=Branch1][S][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][O-1][C][=C][N-1][C][Branch1][#C][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][=C][C][Ring2][Ring2][Ring1][=N][Ring2][Ring1][P][C][Branch1][C][C][=C][Ring2][Ring2][C][C@@H1][Branch1][C][O][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C].[Fe+3]
InChI: InChI=1S/C49H64N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,23-30,46,55H,1,10-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+3/p-2/t29?,30?,46-;/m0./s1
Topological polar surface area: 139.0
The molecule is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group and a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 6. Isolated from Penicillium commune, it exhibits antibacterial and antineoplastic activities. It has a role as an antineoplastic agent and a Penicillium metabolite. It is an aromatic ether, an azaphilone, a benzoate ester, a member of catechols, a member of isochromenes, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
IUPAC name: [(6R,7R)-7-hydroxy-7-methyl-8-oxo-3-propyl-5,6-dihydro-1H-isochromen-6-yl] 3,4-dihydroxy-2-methoxy-6-methylbenzoate
SMILES: CCCC1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(C)cc(O)c(O)c1OC)C2
SELFIES: [C][C][C][C][=C][C][=C][Branch1][Branch1][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C22H26O8/c1-5-6-13-8-12-9-16(22(3,27)20(25)14(12)10-29-13)30-21(26)17-11(2)7-15(23)18(24)19(17)28-4/h7-8,16,23-24,27H,5-6,9-10H2,1-4H3/t16-,22-/m1/s1
Topological polar surface area: 123.0
XLogP: 2.2
The molecule is an alkane that is hexane substituted by a methyl group at position 3. It has a role as a human metabolite. It is an alkane and a volatile organic compound.
IUPAC name: 3-methylhexane
SMILES: CCCC(C)CC
SELFIES: [C][C][C][C][Branch1][C][C][C][C]
InChI: InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3
Topological polar surface area: 0.0
XLogP: 3.7
The molecule is a cyclic purine nucleotide that is cyclic ADP-ribose substituted at position O-2' by a phospho group. It has a role as a signalling molecule, a calcium channel agonist and a metabolite. It is a nucleotide-sugar and a cyclic purine nucleotide. It derives from a cyclic ADP-ribose. It is a conjugate acid of a 2'-phospho-cyclic ADP-ribose(3-).
IUPAC name: [(2R,3R,4S,5R,13R,14R,15R,16R)-24-amino-3,4,8,10,14-pentahydroxy-8,10-dioxo-7,9,11,25,26-pentaoxa-17,19,22-triaza-1-azonia-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraen-15-yl] dihydrogen phosphate
SMILES: Nc1c2ncn3c2nc[n+]1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]3[C@H](OP(=O)(O)O)[C@@H]2O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=C][N][=C][N][C][Ring1][Branch1][=N][C][=N+1][Ring1][=Branch2][C@@H1][O][C@H1][Branch2][Ring2][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Ring2][Ring1][=Branch1][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C15H22N5O16P3/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(33-14)1-31-38(27,28)36-39(29,30)32-2-6-9(22)11(35-37(24,25)26)15(34-6)20(13)3-17-7/h3-6,8-11,14-16,21-23H,1-2H2,(H4,24,25,26,27,28,29,30)/p+1/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
Topological polar surface area: 309.0
XLogP: -6.8
The molecule is a 3beta-sterol consisting of stigmastan-3beta-ol with double bonds at positions 5 and 24(28). It has a role as a metabolite, an antioxidant and a hepatoprotective agent. It is a 3beta-sterol, a 3beta-hydroxy-Delta(5)-steroid and a member of phytosterols. It derives from a hydride of a stigmastane.
IUPAC name: (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: C/C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
SELFIES: [C][/C][=C][Branch2][Ring2][Branch2][\C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][Branch1][C][C][C]
InChI: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1
Topological polar surface area: 20.2
XLogP: 8.9
The molecule is a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide resulting from the reaction of equimolar amounts of escitalopram and hydrogen bromide. It has a role as a serotonin uptake inhibitor and an antidepressant. It is an enantiomer of a (R)-citalopram hydrobromide.
IUPAC name: (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide
SMILES: Br.CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
SELFIES: [Br].[C][N][Branch1][C][C][C][C][C][C@@][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][Ring2][Ring1][C]
InChI: InChI=1S/C20H21FN2O.BrH/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;/h4-9,12H,3,10-11,14H2,1-2H3;1H/t20-;/m0./s1
Topological polar surface area: 36.3
The molecule is an optically active mycolic acid having one hydroxy and two olefin functions at respectively positions 3, 23 and 33 of the side-chain.
IUPAC name: (2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoic acid
SMILES: CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C60H116O3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-53-55-57-59(61)58(60(62)63)56-54-52-10-8-6-4-2/h24-25,34-35,58-59,61H,3-23,26-33,36-57H2,1-2H3,(H,62,63)/b25-24-,35-34-/t58-,59-/m1/s1
Topological polar surface area: 57.5
XLogP: 27.6
The molecule is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 26-oxo steroid and a steroid aldehyde. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 5beta-cholestane.
IUPAC name: (6R)-6-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanal
SMILES: CC(C=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](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@@H1][C][C@H1][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/C27H46O3/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/h16-25,29-30H,5-15H2,1-4H3/t17?,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1
Topological polar surface area: 57.5
XLogP: 6.5
The molecule is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a 3-methylphenyl substituent at position 1, an allyl substituent at position 3, a chloro substituent at position 6 and two hydroxy substituents at positions 7 and 8. High affinity, selective dopamine D1-like receptor agonist. Ki values are 3.2, 3.1, 186, 66, 335, 1167, 1251 and 1385 nM at recombinant D1, D5, D2, D3, D4, 5-HT2A, alpha1A and alpha1B receptors respectively. Stimulates adenylyl cyclase (EC50 = 65 nM) but not phosphoinositide hydrolysis. Induces extreme arousal and hyperlocomotion following subcutaneous administration in monkeys. It has a role as a dopamine agonist. It is a benzazepine, a member of catechols, an organochlorine compound and a tertiary amino compound. It is a conjugate acid of a N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).
IUPAC name: 9-chloro-5-(3-methylphenyl)-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
SMILES: C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(C)c2)C1
SELFIES: [C][=C][C][N][C][C][C][=C][Branch1][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Cl][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C20H22ClNO2/c1-3-8-22-9-7-15-16(11-18(23)20(24)19(15)21)17(12-22)14-6-4-5-13(2)10-14/h3-6,10-11,17,23-24H,1,7-9,12H2,2H3
Topological polar surface area: 43.7
XLogP: 4.2
The molecule is a member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by an alpha-L-rhamnosyl residue. It has a role as a bacterial metabolite. It is a tetracenomycin, a member of phenols, an enone, an alpha-L-rhamnoside, an enol ether, a monosaccharide derivative, a methyl ester, a cyclic ketone and a tertiary alpha-hydroxy ketone. It derives from a tetracenomycin C.
IUPAC name: methyl (6aR,7S,10aR)-6a,7,10a,12-tetrahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-7H-tetracene-2-carboxylate
SMILES: COC(=O)c1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(O)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C][=C][C][=C][C][=Branch1][=N][=C][Branch1][C][O][C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1][C][C][=Branch1][C][=O][C@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@][Ring1][O][Branch1][C][O][C][Ring2][Ring1][=Branch1][=O]
InChI: InChI=1S/C28H28O15/c1-8-15-10(6-12(16(8)25(37)41-4)43-26-21(33)20(32)18(30)9(2)42-26)5-11-17(19(15)31)24(36)27(38)14(29)7-13(40-3)23(35)28(27,39)22(11)34/h5-7,9,18,20-21,23,26,30-33,35,38-39H,1-4H3/t9-,18-,20+,21+,23+,26-,27+,28+/m0/s1
Topological polar surface area: 247.0
XLogP: -1.2
The molecule is a silyl ether that is the N,O-bis(trimethylsilyl) derivative of trifluoroacetamide. N,O-bis(trimethylsilyl)trifluoroacetamide is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. It is a silyl ether, an organofluorine compound and a N-silyl compound. It derives from a trifluoroacetic acid.
IUPAC name: trimethylsilyl (1E)-2,2,2-trifluoro-N-trimethylsilylethanimidate
SMILES: C[Si](C)(C)/N=C(/O[Si](C)(C)C)C(F)(F)F
SELFIES: [C][Si][Branch1][C][C][Branch1][C][C][/N][=C][Branch1][#Branch2][/O][Si][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C8H18F3NOSi2/c1-14(2,3)12-7(8(9,10)11)13-15(4,5)6/h1-6H3/b12-7+
Topological polar surface area: 21.6