(5Z)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one
PubChem CID: 12299867
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=CC=O)/C=C[C@@H]CCC=CC6))C)))))/C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5Z)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OJEFBZMKKJTKKK-ZVHGMHCTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.563 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.548 |
| Synonyms | (2)-α-atlantone, (z)-α-atlantone, alpha-(z)-atlantone, alpha-atlantone, α-atlantone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=CC(=O)/C=C(/C)C, CC=C(C)C |
| Compound Name | (5Z)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.3662079999999985 |
| Inchi | InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9-10,14H,6-8H2,1-4H3/b13-10-/t14-/m0/s1 |
| Smiles | CC1=CC[C@@H](CC1)/C(=C\C(=O)C=C(C)C)/C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Sachalinense (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813270 - 3. Outgoing r'ship
FOUND_INto/from Cedrus Deodara (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Cedrus Libani (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712210 - 5. Outgoing r'ship
FOUND_INto/from Curcuma Aeruginosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070105 - 6. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070105 - 7. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070105 - 8. Outgoing r'ship
FOUND_INto/from Curcuma Zanthorrhiza (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070105 - 9. Outgoing r'ship
FOUND_INto/from Decalepis Hamiltonii (Plant) Rel Props:Reference:ISBN:9770972795006 - 10. Outgoing r'ship
FOUND_INto/from Elaeocarpus Serratus (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700751 - 12. Outgoing r'ship
FOUND_INto/from Loropetalum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.793975