(1R,4S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene
PubChem CID: 6430869
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | trans-Cadina-1,4-diene |
|---|---|
| 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 | C1CCC2CCCCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CC=CCC=CC6))[C@H]C)CC[C@H]6CC)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,4S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene |
| Prediction Hob | 1.0 |
| 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 | C1=CC2CCCCC2=CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUQGWBAOQUBVFP-NEJHNUGDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.351 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.321 |
| Synonyms | trans-cadina-1, 4-diene, trans-cadina-1,4-diene, trans-cadinα-1,4-diene |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | (1R,4S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene |
| 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 | -3.8508134 |
| Inchi | InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13+,15?/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](C2C1=CCC(=C2)C)C(C)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 Acalypha Fruticosa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644095 - 2. Outgoing r'ship
FOUND_INto/from Caesalpinia Decapetala (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.703475 - 3. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.782477 - 4. Outgoing r'ship
FOUND_INto/from Corymbia Maculata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700149 - 5. Outgoing r'ship
FOUND_INto/from Eucalyptus Grandis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700087 - 6. Outgoing r'ship
FOUND_INto/from Eucalyptus Urophylla (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700087 - 7. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699152 - 9. Outgoing r'ship
FOUND_INto/from Juniperus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699942 - 10. Outgoing r'ship
FOUND_INto/from Juniperus Phoenicea (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643625 - 11. Outgoing r'ship
FOUND_INto/from Juniperus Recurva (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700832 - 12. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1401963 - 13. Outgoing r'ship
FOUND_INto/from Ocimum Tenuiflorum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1076742 - 14. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884772 - 15. Outgoing r'ship
FOUND_INto/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1878 - 16. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643568 - 17. Outgoing r'ship
FOUND_INto/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644129