trans-Methylbixin
PubChem CID: 14413719
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| Compound Synonyms | trans-Methylbixin, Methyl bixin/ (Bixin dimethyl ester), Isomethylbixin, bixin dimethyl ester, 62697-46-5, CHEBI:176013, DTXSID101104525, LMPR01070211, 2,4,6,8,10,12,14,16,18-Eicosanonaenedioic acid, 4,8,13,17-tetramethyl-, dimethyl ester, (2E,4E,6E,8E,10E,12E,14E,16E,18E)-, dimethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Miscellaneous apocarotenoids |
| Deep Smiles | COC=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)OC)))))C)))))C))))))/C)))))/C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Bixa orellana (annatto) |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dimethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H32O4 |
| Inchi Key | UNTSJRBZLAUZBX-VBBCTIIMSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| State | Solid |
| Synonyms | Isomethylbixin, trans-6-Methylbixin, trans-Methylbixin, methyl bixin |
| Substituent Name | Acyclic diterpenoid, Fatty acid ester, Fatty acyl, Dicarboxylic acid or derivatives, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Methyl ester, Carboxylic acid ester, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | COC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)OC |
| Compound Name | trans-Methylbixin |
| Kingdom | Organic compounds |
| Exact Mass | 408.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 408.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 9.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H32O4/c1-21(13-9-15-23(3)17-19-25(27)29-5)11-7-8-12-22(2)14-10-16-24(4)18-20-26(28)30-6/h7-20H,1-6H3/b8-7+,13-9+,14-10+,19-17+,20-18+,21-11+,22-12+,23-15+,24-16+ |
| Smiles | C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)OC)/C)/C)/C=C/C=C(/C=C/C(=O)OC)\C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 9.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Acyclic diterpenoids |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Bixa Orellana (Plant) Rel Props:Reference:ISBN:9770972795006