(1R,4aR,8aS)-1,6-dimethyl-4-propan-2-ylidene-2,3,4a,7,8,8a-hexahydro-1H-naphthalene
PubChem CID: 91753509
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| Compound Synonyms | YBEONGKDMARZSS-VHDGCEQUSA-N |
|---|---|
| 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 | CC1CCCC2CCCCC12 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CC=C[C@H][C@@H]CC6))[C@H]C)CCC6=CC)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CCCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 302.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4aR,8aS)-1,6-dimethyl-4-propan-2-ylidene-2,3,4a,7,8,8a-hexahydro-1H-naphthalene |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C=C1CCCC2CCC=CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YBEONGKDMARZSS-VHDGCEQUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.468 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.048 |
| Synonyms | amorpha-4,7(11)-diene |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC(C)=CC |
| Compound Name | (1R,4aR,8aS)-1,6-dimethyl-4-propan-2-ylidene-2,3,4a,7,8,8a-hexahydro-1H-naphthalene |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -3.9735133999999994 |
| Inchi | InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9,12,14-15H,5-8H2,1-4H3/t12-,14+,15-/m1/s1 |
| Smiles | C[C@@H]1CCC(=C(C)C)[C@@H]2[C@H]1CCC(=C2)C |
| 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 Ageratina Adenophora (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199711/12)12:6<387::aid-ffj677>3.0.co;2-f - 2. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699129 - 3. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all