Rotundene
PubChem CID: 25203405
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | rotundene, 1,4,6-Trimethyl-1,2,3,3a,4,7,8,8a-octahydro-4,7-ethanoazulene, 65128-08-7, 1,5,9-trimethyltricyclo(6.2.2.02,6)dodec-9-ene, 1,5,9-trimethyltricyclo[6.2.2.02,6]dodec-9-ene, Q67880167, 1,2,3,3a,4,7,8,8a-Octahydro-1,4,6-trimethyl-4,7-ethanoazulene |
|---|---|
| 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 | C1CC2CC3CCC(CC3)C2C1 |
| Np Classifier Class | Rotundane sesquiterpenoids |
| Deep Smiles | CCCCCC5CCCCC7C)C=C6C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | C1CC2CC3CCC(CC3)C2C1 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,5,9-trimethyltricyclo[6.2.2.02,6]dodec-9-ene |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CC2CCC1CC1CCCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XAAMMPKFMNZIIC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.653 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.242 |
| Synonyms | rotundene |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | Rotundene |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.2507133999999995 |
| Inchi | InChI=1S/C15H24/c1-10-4-5-14-13(10)8-12-6-7-15(14,3)9-11(12)2/h9-10,12-14H,4-8H2,1-3H3 |
| Smiles | CC1CCC2C1CC3CCC2(C=C3C)C |
| Nring | 4.0 |
| 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 Cyperus Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cyperus Articulatus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813288 - 3. Outgoing r'ship
FOUND_INto/from Cyperus Difformis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644018 - 4. Outgoing r'ship
FOUND_INto/from Cyperus Esculentus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813288 - 5. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cyperus Scariosus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362140; ISBN:9788185042084; ISBN:9788185042114