Isocembrene
PubChem CID: 11149974
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| Compound Synonyms | Isocembrene, Iso-cembrene, 25269-16-3 |
|---|---|
| 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 | CC1CCCCCCCCCCCCC1 |
| Np Classifier Class | Cembrane diterpenoids |
| Deep Smiles | C/C=C/CC/C=C/CCC=C)/C=C/CCC%14))CC)C)))))))))/C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCCCCCCCCCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1E,5E,10E)-1,5-dimethyl-9-methylidene-12-propan-2-ylcyclotetradeca-1,5,10-triene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32 |
| Scaffold Graph Node Bond Level | C=C1C=CCCCC=CCCC=CCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYWGLUCGRVXWKB-KSJQBYEHSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6 |
| Logs | -6.556 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.36 |
| Synonyms | isocembrene |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, C/C=C(C)C, C=C(C)/C=C/C |
| Compound Name | Isocembrene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.25 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.25 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 272.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.262251200000001 |
| Inchi | InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,14,16,20H,4,6-7,9-10,13,15H2,1-3,5H3/b14-12+,17-8+,19-11+ |
| Smiles | C/C/1=C\CCC(=C)/C=C/C(CC/C(=C/CC1)/C)C(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Abies Alba (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1796 - 2. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all