Axerophthene
PubChem CID: 5287722
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| Compound Synonyms | Axerophthene, all-trans axerophthene, 6895-29-0, deoxyretinol, Axerophten, 2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene, CHEBI:40918, Cyclohexene, 2-(3,7-dimethyl-1,3,5,7-nonatetraenyl)-1,3,3-trimethyl-, (all-E)-, 2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraen-1-yl]-1,3,3-trimethylcyclohexene, (all-E)-2-(3,7-dimethyl-1,3,5,7-nonatetraenyl)-1,3,3-trimethylcyclohexene, (all-E)-3,7-dimethyl-1-(2,6,6-trimethyl-2-cyclohexen-1-ylidene)-2,4,6-nonatriene, 2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraen-1-yl]-1,3,3-trimethylcyclohex-1-ene, 4ede, 4eej, 4efg, 4exz, 4gkc, 2-((1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraen-1-yl)-1,3,3-trimethylcyclohex-1-ene, 2-((1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraen-1-yl)-1,3,3-trimethylcyclohexene, 2-((1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene, 4i9r, 4i9s, CHEMBL67791, LMPR0104020002, Q27458141 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Apocarotenoids (β-), Cyclophytane diterpenoids |
| Deep Smiles | C/C=C/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))C)))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H30 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | IDMGVRDNZFQORW-JWBAUCAFSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | axerophthene |
| Esol Class | Insoluble |
| Functional Groups | C/C=C(C)/C=C/C=C(C)/C=C/C(C)=C(C)C |
| Compound Name | Axerophthene |
| Exact Mass | 270.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.235 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 270.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 4.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H30/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-11,13-14H,9,12,15H2,1-6H3/b10-8+,14-13+,16-7+,17-11+ |
| Smiles | C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 4.0 |
| Egan Rule | False |
| Np Classifier Superclass | Apocarotenoids, Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020