(1E,6Z)-gamma-humulene
PubChem CID: 24798696
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| Compound Synonyms | (1E,6Z)-gamma-humulene, (1E,6Z)-1,8,8-trimethyl-5-methylenecycloundeca-1,6-diene, (1E,6Z)-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene, CHEBI:49297, (1E,6Z)-humula-1(11),4(13),5-triene, (1E,6Z)-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene (1E,6Z)-humula-1(11),4(13),5-triene, (1E,6Z)-g-Humulene, LMPR0103110003, Q27121604 |
|---|---|
| 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 | CC1CCCCCCCCCC1 |
| Np Classifier Class | Humulane sesquiterpenoids |
| Deep Smiles | C=CCC/C=CC)/CCCC/C=C%11))C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCCCCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1E,6Z)-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C=C1C=CCCCCC=CCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNXUOGPQAOCFKU-GNEBIQABSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -3.234 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.27 |
| Synonyms | isohumulene |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, C=C(C)/C=CC |
| Compound Name | (1E,6Z)-gamma-humulene |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.275913399999999 |
| Inchi | InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10-,13-7+ |
| Smiles | C/C/1=C\CCC(=C)/C=C\C(CCC1)(C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Adenocarpus Foliolosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anthoxanthum Nitens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Betula Exilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Chromolaena Arnottiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Clethra Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Feronia Limonia (Plant) Rel Props:Reference:ISBN:9770972795006 - 7. Outgoing r'ship
FOUND_INto/from Ichthyothere Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Reference:ISBN:9788185042084 - 9. Outgoing r'ship
FOUND_INto/from Ipomoea Reptans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Microglossa Pyrrhopappa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Ocimum Americanum (Plant) Rel Props:Reference:ISBN:9788185042145 - 12. Outgoing r'ship
FOUND_INto/from Oreoherzogia Fallax (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Piper Taboganum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Polygala Reinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Retama Duriaei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Rubia Schumanniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Sabal Causiarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all