Abieta-8,12-diene
PubChem CID: 6431125
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| Compound Synonyms | Abieta-8,12-diene, PMID27998201-Compound-24, BGVUIJDZTQIJIO-ROPPNANJSA-N |
|---|---|
| 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 | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | CCC=CCC=CC6)CCC[C@]6C)CCCC6C)C))))))))))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4bS)-4b,8,8-trimethyl-2-propan-2-yl-1,4,5,6,7,8a,9,10-octahydrophenanthrene |
| 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 | C1=CCC2=C(C1)CCC1CCCCC21 |
| Inchi Key | BGVUIJDZTQIJIO-ROPPNANJSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (abieta-8,12-diene), abieta-8,12-diene |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=C(C)C, CC=C(C)C |
| Compound Name | Abieta-8,12-diene |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,14,18H,6,8-13H2,1-5H3/t18?,20-/m1/s1 |
| Smiles | CC(C)C1=CCC2=C(C1)CCC3[C@@]2(CCCC3(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cupressus Funebris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001 - 2. Outgoing r'ship
FOUND_INto/from Cupressus Lusitanica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554249 - 3. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001