(1aS,3aR,7aS,7bS)-1,1,3a-trimethyl-7-methylidene-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalene
PubChem CID: 21775138
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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 | CC1CCCC2CCC3CC3C12 |
| Np Classifier Class | Cycloeudesmane sesquiterpenoids |
| Deep Smiles | C=CCCC[C@][C@H]6[C@@H][C@@H]C3C)C))CC6)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CCC3CC3C12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 312.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1aS,3aR,7aS,7bS)-1,1,3a-trimethyl-7-methylidene-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C=C1CCCC2CCC3CC3C12 |
| Inchi Key | YLHIMAHFOWREAD-SFDCQRBFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | γ-maaliene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C |
| Compound Name | (1aS,3aR,7aS,7bS)-1,1,3a-trimethyl-7-methylidene-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24/c1-10-6-5-8-15(4)9-7-11-13(12(10)15)14(11,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12+,13-,15+/m0/s1 |
| Smiles | C[C@]12CCCC(=C)[C@@H]1[C@@H]3[C@@H](C3(C)C)CC2 |
| 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 Alpinia Japonica (Plant) Rel Props:Reference:https://doi.org/10.5650/jos.ess17048 - 2. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700175 - 3. Outgoing r'ship
FOUND_INto/from Corymbia Torelliana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700149 - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Alba (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199907/08)14:4<241::aid-ffj820>3.0.co;2-y - 5. Outgoing r'ship
FOUND_INto/from Eucalyptus Deglupta (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199907/08)14:4<241::aid-ffj820>3.0.co;2-y - 6. Outgoing r'ship
FOUND_INto/from Eucalyptus Saligna (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199907/08)14:4<241::aid-ffj820>3.0.co;2-y - 7. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699104