Apo-12'-violaxanthal
PubChem CID: 131751642
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| Compound Synonyms | Apo-12'-violaxanthal, CHEBI:171885, 5,6-Epoxy-5,6-dihydro-3b-hydroxy-12'-apo-b-caroten-12'-al, (2Z,4E,6E,8E,10Z,12E)-13-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC2C1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | O=C/C=CC=CC=CC=CC=C/C=C/COC3C)CCCC7C)C)))O))))))))C)))))/C))))))/C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from plums Prunus domestica. Apo-12'-violaxanthal is found in fruits. |
| Scaffold Graph Node Level | C1CCC2OC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z,4E,6E,8E,10Z,12E)-13-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H34O3 |
| Scaffold Graph Node Bond Level | C1CCC2OC2C1 |
| Inchi Key | CAXVJDRXJFKYQP-RXCALXPUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 5,6-Epoxy-5,6-dihydro-3b-hydroxy-12'-apo-b-caroten-12'-al, Apo-12'-violaxanthal, 12'-apoviolaxanthal, apo-12'-violaxanthal |
| Esol Class | Moderately soluble |
| Functional Groups | C/C(C=O)=C/C=C/C=C(C)/C=C/C=C(C)C=CC1(C)OC1(C)C, CO |
| Compound Name | Apo-12'-violaxanthal |
| Kingdom | Organic compounds |
| Exact Mass | 382.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 382.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 6.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13-,21-11- |
| Smiles | C/C(=C\C=C\C=C(\C)/C=O)/C=C/C=C(/C)\C=C\C12C(CC(CC1(O2)C)O)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 6.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Diterpenoids |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:ISBN:9788172360818 - 2. Outgoing r'ship
FOUND_INto/from Prunus Domestica (Plant) Rel Props:Reference:ISBN:9788172363178