Bixin
PubChem CID: 5281226
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Bixin, 6983-79-5, (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid, alpha-Bixin, cis-Bixin, EINECS 230-248-7, UNII-9L7T4VB66G, 9L7T4VB66G, CCRIS 9384, CHEBI:3136, DTXSID1024629, BIXINS CIS-FORM, Methyl (9-cis)-hydrogen-6,6'-diapo-psi,psi-carotenedioate, DTXCID304535, 2,4,6,8,10,12,14,16,18-Eicosanonaenedioic acid,4,8,13,17-tetramethyl-, monomethyl ester,(2E,4Z,6E,8E,10E,12E,14E,16E,18E)-, 6'-methyl hydrogen 9'-Z-6,6'-diapocarotene-6,6'-dioate, 6'-methyl hydrogen 9'-cis-6,6'-diapocarotene-6,6'-dioate, BIXIN (MART.), BIXIN [MART.], 20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid, Isobixin, 2,4,6,8,10,12,14,16,18-Eicosanonaenedioic acid, 4,8,13,17-tetramethyl-, monomethyl ester, (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-, Stable bixin, 2,4,6,8,10,12,14,16,18-EICOSANONAENEDIOIC ACID, 4,8,13,17-TETRAMETHYL-, 1-METHYL ESTER, (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-, a-Bixin, (9-cis)-6,6'-diapo-?,?-carotenedioic acid 6-methyl ester, a-Bixin, Bixinol, .ALPHA.-BIXIN, BIXINS CIS-FORM [MI], E160b, SCHEMBL9939959, CHEMBL1172615, 6-Methyl hydrogen (9Z)-6,6'-diapocarotene-6,6'-dioate, Bixin, >=95.0% (HPLC), HY-N6884, Tox21_303095, MSK157564, AKOS040732608, FB31050, NCGC00257045-01, MS-26633, CAS-6983-79-5, 1ST157564, CS-0100483, C08582, Q424572, 6,6'-DIAPO-psi,psi-CAROTENEDIOIC ACID, 6-METHYL ESTER, 9-CIS-, 6,6'-DIAPO-.PSI.,.PSI.-CAROTENEDIOIC ACID, 6-METHYL ESTER, 9-CIS-, 230-248-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Miscellaneous apocarotenoids |
| Deep Smiles | COC=O)/C=C/C=CC=CC=CC=CC=CC=CC=CC=CC=O)O))))/C)))))/C))))))C)))))/C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Description | Principal colouring matter of Bixa orellana (annatto) seeds [DFC] |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H30O4 |
| Inchi Key | RAFGELQLHMBRHD-SLEZCNMESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| State | solid |
| Synonyms | 6'-Methyl hydrogen 9'-cis-6,6'-diapocarotene-6,6'-dioate, 6'-Methyl hydrogen 9'-cis-6,6'-diapocarotene-6,6'-dioic acid, 6'-Methyl hydrogen 9'-Z-6,6'-diapocarotene-6,6'-dioate, 6'-Methyl hydrogen 9'-Z-6,6'-diapocarotene-6,6'-dioic acid, a-Bixin, alpha-Bixin, C.I. Natural Orange 4, cis-Bixin, Isobixin, Methyl (9-cis)-hydrogen-6,6'-diapo-psi,psi-carotenedioate, Methyl (9-cis)-hydrogen-6,6'-diapo-psi,psi-carotenedioic acid, Stable bixin, Α-bixin, bixin |
| Esol Class | Highly soluble |
| Functional Groups | COC(=O)/C=C/C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)O |
| Compound Name | Bixin |
| Kingdom | Organic compounds |
| Exact Mass | 394.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 394.5 |
| Gi Absorption | False |
| 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/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15- |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C(=O)OC)/C=C/C=C(\C)/C=C/C(=O)O |
| 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:https://doi.org/10.15482/usda.adc/1239279