(3R,4aR,8aS)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a-tetrahydro-1H-naphthalene
PubChem CID: 134830627
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CC=CC=C[C@][C@@H]6C[C@@H]CC6))CC)C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 295.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,4aR,8aS)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a-tetrahydro-1H-naphthalene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CC2CCCCC2C=C1 |
| Inchi Key | ZEIUHSJMKBDQPK-RBSFLKMASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | eudesmadiene |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CC=CCC1 |
| Compound Name | (3R,4aR,8aS)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a-tetrahydro-1H-naphthalene |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h5-6,8,11,13-14H,7,9-10H2,1-4H3/t13-,14-,15-/m1/s1 |
| Smiles | CC1=CC=C[C@]2([C@@H]1C[C@@H](CC2)C(C)C)C |
| 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 Anisochilus Carnosus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1183