6-Isopropenyl-4,8a-dimethyldecahydro-1-naphthalenol
PubChem CID: 494439
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| Compound Synonyms | NSC624370, SCHEMBL20008783, SZJYIPBMAVTAPS-UHFFFAOYSA-N, 6-isopropenyl-4,8a-dimethyl-decalin-1-ol, 6-Isopropenyl-4,8a-dimethyldecahydro-1-naphthalenol, 6-Isopropenyl-4,8a-dimethyldecahydro-1-naphthalenol #, 5.beta.,7.beta.H,10.alpha.-Eudesm-11-en-1.alpha.-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CCCCCCC6CCCC6))C=C)C)))))C))O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 283.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CCC2CCCCC2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SZJYIPBMAVTAPS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.07 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.007 |
| Synonyms | 5.beta.,7.beta.h,10.alpha.-eudesm- 11-en-1.alpha.-ol, 5beta,7betah,10alpha-eudesm-11-en-1alpha-ol |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | 6-Isopropenyl-4,8a-dimethyldecahydro-1-naphthalenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.012906399999999 |
| Inchi | InChI=1S/C15H26O/c1-10(2)12-7-8-15(4)13(9-12)11(3)5-6-14(15)16/h11-14,16H,1,5-9H2,2-4H3 |
| Smiles | CC1CCC(C2(C1CC(CC2)C(=C)C)C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all