introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a polyazaalkane that is spermine in which the amino hydrogen at postion 4 is replaced by a 3-aminopropyl group It has a role as a bacterial metabolite. It is a polyazaalkane, a primary amino compound and a tertiary amino compound. It derives from a spermine. It is a conjugate acid of a N(4)-aminopropylspermine(5+).
IUPAC name: N,N',N'-tris(3-aminopropyl)butane-1,4-diamine
SMILES: NCCCNCCCCN(CCCN)CCCN
SELFIES: [N][C][C][C][N][C][C][C][C][N][Branch1][Branch1][C][C][C][N][C][C][C][N]
InChI: InChI=1S/C13H33N5/c14-6-3-10-17-9-1-2-11-18(12-4-7-15)13-5-8-16/h17H,1-16H2
Topological polar surface area: 93.3
XLogP: -1.2
The molecule is a dipeptide composed of glycine and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a glycine and a L-serine.
IUPAC name: (2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoic acid
SMILES: NCC(O)=N[C@@H](CO)C(=O)O
SELFIES: [N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1
Topological polar surface area: 113.0
XLogP: -4.7
The molecule is a beta-alanine derivative obtained by formal condensation of the carboxy group of (10-methyl-9,10-dihydroacridin-9-yl)carboxylic acid with the amino group of beta-alanine. It has a role as a hapten. It is a member of acridines and a beta-alanine derivative.
IUPAC name: 3-[(10-methyl-9H-acridine-9-carbonyl)amino]propanoic acid
SMILES: CN1c2ccccc2C(C(O)=NCCC(=O)O)c2ccccc21
SELFIES: [C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][C][Branch1][C][O][=N][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C18H18N2O3/c1-20-14-8-4-2-6-12(14)17(13-7-3-5-9-15(13)20)18(23)19-11-10-16(21)22/h2-9,17H,10-11H2,1H3,(H,19,23)(H,21,22)
Topological polar surface area: 69.6
XLogP: 2.1
The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone and a spiro-epoxide.
IUPAC name: [(4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
SMILES: CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@H]1CCC[C@]21CO1
SELFIES: [C][C][=Branch1][C][=O][O][C][C@@][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@@H1][Branch1][C][C][C@][Branch1][C][C][Branch1][S][C][C@H1][Branch1][C][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C@H1][Ring2][Ring1][Branch1][C][C][C][C@][Ring2][Ring1][=Branch2][C][O][Ring1][Ring1]
InChI: InChI=1S/C24H34O8/c1-14-8-20(32-16(3)26)24(13-30-15(2)25)19(6-5-7-23(24)12-31-23)22(14,4)10-18(27)17-9-21(28)29-11-17/h9,14,18-20,27H,5-8,10-13H2,1-4H3/t14-,18+,19-,20+,22+,23+,24+/m1/s1
Topological polar surface area: 112.0
XLogP: 1.6
The molecule is a primary aliphatic amine consisting of cyclohexane carrying an amino substituent. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate base of a cyclohexylammonium.
IUPAC name: cyclohexanamine
SMILES: NC1CCCCC1
SELFIES: [N][C][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2
Topological polar surface area: 26.0
XLogP: 1.5
The molecule is an N-glycosyl-1,3,5-triazine that is 4-amino-1,3,5-triazin-2(1H)-one substituted by a beta-D-arabinofuranosyl residue via an N-glycosidic linkage. A synthetic analogue of cytosine arabinoside and 5-azacytidine that incorporates structural features of both compounds, it shows good activity against a variety of transplanted tumors. It has a role as an antineoplastic agent. It is a N-glycosyl-1,3,5-triazine and a nucleoside analogue. It derives from a beta-D-arabinofuranose.
IUPAC name: 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
SMILES: N=c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)n1
SELFIES: [N][=C][N][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C][Branch1][C][O][=N][Ring1][S]
InChI: InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5+,6-/m1/s1
Topological polar surface area: 141.0
XLogP: -2.2
The molecule is a peptide zwitterion that is the dizwitterionic form of angiotensin I having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It is the major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of an angiotensin I.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-carboxylatopropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate
SMILES: CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N)CC(=O)O)C(C)C)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1cnc[nH]1)C(O)=N[C@@H](CC(C)C)C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][=Branch1][Ring1][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][Ring1][P][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C62H89N17O14/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1
Topological polar surface area: 505.0
XLogP: 0.2
The molecule is a quaternary ammonium ion comprising an anilinium ion core having three methyl substituents on the aniline nitrogen, and a 3-[(dimethylcarbamoyl)oxy] substituent at position 3. It is a parasympathomimetic which acts as a reversible acetylcholinesterase inhibitor. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an antidote to curare poisoning.
IUPAC name: [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium
SMILES: CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1
SELFIES: [C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch2][N+1][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1
Topological polar surface area: 29.5
XLogP: 1.5
The molecule is a cyclic nonribosomal peptide of eleven amino acids; an immunosuppressant drug widely used in post-allogeneic organ transplant to reduce the activity of the patient's immune system, and therefore the risk of organ rejection. Also causes reversible inhibition of immunocompetent lymphocytes in the G0- and G1-phase of the cell cycle. It has a role as an antifungal agent, an antirheumatic drug, a dermatologic drug, an immunosuppressive agent, a metabolite, a carcinogenic agent, an anti-asthmatic drug, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and an anticoronaviral agent.
IUPAC name: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(O)=N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(O)=N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(O)=N[C@@H](C)C(O)=N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
SELFIES: [C][/C][=C][/C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][N][C]
InChI: InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
Topological polar surface area: 279.0
XLogP: 7.5
The molecule is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-D-glucosamine residues all linked sequentially (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch2][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)18(9(4-26)36-20(11)35)40-22-17(34)16(33)19(10(5-27)38-22)39-21-12(24-7(2)29)14(31)13(30)8(3-25)37-21/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22+/m1/s1
Topological polar surface area: 286.0
XLogP: -6.9
The molecule is a neoglycolipid consisting of a linear pentasaccharide made up from one lactamized sialyl residue, two galactose residues, one N-acetyl-6-sulfonatoglucosamine residue (with associated sodium cation) and one glucose residue, which at the reducing end is attached glycosidically to a 2-(tetradecyl)hexadecyl group. It is a neoglycolipid, an oligosaccharide sulfate and a glycoside. It contains a delta-lactam ring.
IUPAC name: sodium;[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(3R,4R,8S)-8-hydroxy-6-oxo-3-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxa-5-azabicyclo[2.2.2]octan-1-yl]oxy]oxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxan-2-yl]methyl sulfate
SMILES: CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](OC56C[C@H](O)[C@@H](N=C5O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H]4O)[C@H](O)[C@H]3N=C(C)[O-])[C@H]2O)[C@H](O)[C@H]1O.[Na+]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][#C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch2][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][#Branch1][#Branch1][O][C@@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Branch1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][S][O][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][=Branch1][N][=C][Ring1][#Branch1][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring1][S][C@H1][Ring2][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch2][N][=C][Branch1][C][C][O-1][C@H1][Ring2][Branch1][#Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][C][O].[Na+1]
InChI: InChI=1S/C65H118N2O30S.Na/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-38(29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-87-61-52(80)51(79)55(43(34-71)91-61)93-62-53(81)58(48(76)41(32-69)89-62)95-60-46(66-37(3)72)50(78)56(44(92-60)36-88-98(84,85)86)94-63-54(82)59(49(77)42(33-70)90-63)97-65-30-39(73)45(67-64(65)83)57(96-65)47(75)40(74)31-68;/h38-63,68-71,73-82H,4-36H2,1-3H3,(H,66,72)(H,67,83)(H,84,85,86);/q;+1/p-1/t39-,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58-,59-,60-,61+,62-,63-,65?;/m0./s1
Topological polar surface area: 509.0
The molecule is cytidine in which one of the exocyclic amino hydrogens is substituted by an acetyl group. It has a role as a metabolite. It is a member of cytidines, a member of acetamides and a secondary carboxamide.
IUPAC name: N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
SMILES: CC(O)=Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
SELFIES: [C][C][Branch1][C][O][=N][C][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][=Branch1][C][=O][N][=Ring1][S]
InChI: InChI=1S/C11H15N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h2-3,6,8-10,15,17-18H,4H2,1H3,(H,12,13,16,19)/t6-,8-,9-,10-/m1/s1
Topological polar surface area: 132.0
XLogP: -1.4
The molecule is a dibenzothiepine and a tertiary amino compound. It has a role as an alpha-adrenergic drug, a serotonergic drug and a second generation antipsychotic.
IUPAC name: 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine
SMILES: CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21
SELFIES: [C][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S]
InChI: InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
Topological polar surface area: 37.8
XLogP: 4.8
The molecule is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at the 3' position and a methoxy group at the 4' position. It has a role as a metabolite and an antioxidant. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from an isoflavone. It is a conjugate acid of a calycosin(1-).
IUPAC name: 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one
SMILES: COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][C][O]
InChI: InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3
Topological polar surface area: 76.0
XLogP: 2.4
The molecule is a semisynthetic derivative that is sirolimus in which the hydroxy group attached to the cyclohexyl moiety has been converted to the corresponding dimethylphosphinate. It has a role as an antineoplastic agent and a mTOR inhibitor. It is a semisynthetic derivative, a phosphinic ester, a macrolide lactam and a cyclic acetal. It derives from a member of sirolimus.
IUPAC name: (1R,9S,12S,15R,16E,18R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
SMILES: COC1C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OP(C)(C)=O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@H]1O
SELFIES: [C][O][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][/C][=C][/C][=C][/C][=C][Branch1][C][\C][C@@H1][Branch1][Ring1][O][C][C][C@@H1][C][C][C@@H1][Branch1][C][C][C@@][Branch1][C][O][Branch1][Ring2][O][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=N][C@H1][Branch1][C][C][C][C@@H1][C][C][C@@H1][Branch1][#Branch2][O][P][Branch1][C][C][Branch1][C][C][=O][C@H1][Branch1][Ring1][O][C][C][Ring1][=N][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][/C][=C][Branch1][C][\C][C@H1][Ring2][=Branch1][C][O]
InChI: InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49?,53-/m1/s1
Topological polar surface area: 202.0
XLogP: 5.9
The molecule is a member of the class of 7-hydroxyisoflavones that is pseudobaptigenin substituted by hydroxy group at position 5. It is a member of benzodioxoles and a member of 7-hydroxyisoflavones. It derives from a pseudobaptigenin. It is a conjugate acid of a 5-hydroxypseudobaptigenin(1-).
IUPAC name: 3-(1,3-benzodioxol-5-yl)-5,7-dihydroxychromen-4-one
SMILES: O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)cc(O)c12
SELFIES: [O][=C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][Ring1][Branch2]
InChI: InChI=1S/C16H10O6/c17-9-4-11(18)15-14(5-9)20-6-10(16(15)19)8-1-2-12-13(3-8)22-7-21-12/h1-6,17-18H,7H2
Topological polar surface area: 85.2
XLogP: 2.8
The molecule is a quaternary ammonium ion resulting from the methylation of the nitrogen atom of alpha-berbine. It derives from an alpha-berbine.
IUPAC name: (13aS)-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium
SMILES: C[N+]12CCc3ccccc3[C@@H]1Cc1ccccc1C2
SELFIES: [C][N+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C]
InChI: InChI=1S/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1/t18-,19?/m0/s1
Topological polar surface area: 0.0
XLogP: 3.4
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of mevalonic acid, arising from deprotonation of the carboxy group. It derives from a valerate. It is a conjugate base of a mevalonic acid.
IUPAC name: 3,5-dihydroxy-3-methylpentanoate
SMILES: CC(O)(CCO)CC(=O)[O-]
SELFIES: [C][C][Branch1][C][O][Branch1][Ring2][C][C][O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1
Topological polar surface area: 80.6
XLogP: -0.4
The molecule is a glycosyloxyflavone that is isorhamnetin substituted at position 4' by a beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-L-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from a beta-L-glucose and an isorhamnetin.
IUPAC name: 3,5,7-trihydroxy-2-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILES: COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=Branch2][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring1][=N][O][=C][C][=C][Ring2][Ring1][Ring2][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/C22H22O12/c1-31-12-4-8(21-19(29)17(27)15-10(25)5-9(24)6-13(15)32-21)2-3-11(12)33-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m1/s1
Topological polar surface area: 196.0
XLogP: 0.7
The molecule is an abietane diterpenoid with formula C20H28O3, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic terpene ketone, a tricyclic diterpenoid, a member of phenols and a primary alcohol.
IUPAC name: (1S,4aS,10aR)-8-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
SMILES: CC(C)c1ccc2c(c1O)CC[C@H]1[C@@](C)(CO)C(=O)CC[C@]21C
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][C][C@H1][C@@][Branch1][C][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][C][C][C@][Ring1][S][Ring1][#Branch2][C]
InChI: InChI=1S/C20H28O3/c1-12(2)13-5-7-15-14(18(13)23)6-8-16-19(15,3)10-9-17(22)20(16,4)11-21/h5,7,12,16,21,23H,6,8-11H2,1-4H3/t16-,19-,20-/m1/s1
Topological polar surface area: 57.5
XLogP: 4.2
The molecule is a 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid that is the (3S,4R)-enantiomer of BW 245C. It is an enantiomer of a (3R,4S)-BW 245C.
IUPAC name: 7-[(4R)-3-[(3S)-3-cyclohexyl-3-hydroxypropyl]-2,5-dioxoimidazolidin-4-yl]heptanoic acid
SMILES: O=C(O)CCCCCC[C@@H]1C(O)=NC(=O)N1CC[C@H](O)C1CCCCC1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C@@H1][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C@H1][Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)/t15-,16+/m1/s1
Topological polar surface area: 107.0
XLogP: 2.9
The molecule is an 11-hydroxylaurate obtained by deprotonation of the carboxy group of (11R)-hydroxylauric acid; major species at pH 7.3. It is a conjugate base of an (11R)-11-hydroxylauric acid.
IUPAC name: (11R)-11-hydroxydodecanoate
SMILES: C[C@@H](O)CCCCCCCCCC(=O)[O-]
SELFIES: [C][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H24O3/c1-11(13)9-7-5-3-2-4-6-8-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1/t11-/m1/s1
Topological polar surface area: 60.4
XLogP: 3.9
The molecule is a leukotriene that is leukotriene E4 in which the terminal methyl grop has been oxidised to the corresponding carboxylic acid. It is a L-cysteine thioether, a leukotriene, a non-proteinogenic L-alpha-amino acid, a secondary alcohol and a tricarboxylic acid. It derives from a leukotriene E4. It is a conjugate acid of a 20-carboxyleukotriene E4(2-).
IUPAC name: (6Z,9Z,11E,13E,15R,16S)-15-[(2R)-2-amino-2-carboxyethyl]sulfanyl-16-hydroxyicosa-6,9,11,13-tetraenedioic acid
SMILES: N[C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring2][Branch1][C][S][C@H1][Branch2][Ring1][Ring1][/C][=C][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H35NO7S/c24-18(23(30)31)17-32-20(19(25)13-12-16-22(28)29)14-10-8-6-4-2-1-3-5-7-9-11-15-21(26)27/h2-6,8,10,14,18-20,25H,1,7,9,11-13,15-17,24H2,(H,26,27)(H,28,29)(H,30,31)/b4-2-,5-3-,8-6+,14-10+/t18-,19-,20+/m0/s1
Topological polar surface area: 183.0
XLogP: 0.3