Rimuene
PubChem CID: 12314971
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Rimuene, 1686-67-5, (2S,4aR,4bS,10aR)-2-ethenyl-2,4a,8,8-tetramethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthrene, Q67880067 |
|---|---|
| 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 | Norpimarane and Norisopimarane diterpenoids, Pimarane and Isopimarane diterpenoids |
| Deep Smiles | C=C[C@@]C)CC[C@@][C@@H]C6)CC=C[C@H]6CCCC6C)C))))))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 441.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,4aR,4bS,10aR)-2-ethenyl-2,4a,8,8-tetramethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthrene |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCCCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BAIWMJSLFJWAQP-WSTLGDPDSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8 |
| Logs | -6.73 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.151 |
| Synonyms | rimuene |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC=C(C)C |
| Compound Name | Rimuene |
| Prediction Hob Swissadme | 0.0 |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.879651199999999 |
| Inchi | InChI=1S/C20H32/c1-6-19(4)12-13-20(5)15(14-19)9-10-16-17(20)8-7-11-18(16,2)3/h6,10,15,17H,1,7-9,11-14H2,2-5H3/t15-,17-,19+,20-/m1/s1 |
| Smiles | C[C@@]1(CC[C@]2([C@@H]3CCCC(C3=CC[C@@H]2C1)(C)C)C)C=C |
| Nring | 3.0 |
| 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 Abies Nephrolepis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1461 - 2. Outgoing r'ship
FOUND_INto/from Cassia Javanica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Cupressus Cashmeriana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712130 - 4. Outgoing r'ship
FOUND_INto/from Cupressus Funebris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712130 - 5. Outgoing r'ship
FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9699348 - 6. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644129 - 8. Outgoing r'ship
FOUND_INto/from Thuja Occidentalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698189 - 9. Outgoing r'ship
FOUND_INto/from Thuja Plicata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884774