Caryophyllenyl alcohol
PubChem CID: 91704770
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| Compound Synonyms | Caryophyllenyl alcohol, Caryophyllen alcohol, (Z)-4,8,11,11-Tetramethylbicyclo[7.2.0]undec-3-en-5-ol, (3Z)-4,8,11,11-tetramethylbicyclo(7.2.0)undec-3-en-5-ol, (3Z)-4,8,11,11-tetramethylbicyclo[7.2.0]undec-3-en-5-ol, (Z)-4,8,11,11-Tetramethylbicyclo(7.2.0)undec-3-en-5-ol, Q67879803, 4,8,11,11-Tetramethylbicyclo[7.2.0]undec-3-en-5-ol # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC2CCC2CCC1 |
| Np Classifier Class | Caryophyllane sesquiterpenoids |
| Deep Smiles | CCCCCO)/C=CCCC9CC4C)C)))))))/C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCC2CCC2CCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 290.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3Z)-4,8,11,11-tetramethylbicyclo[7.2.0]undec-3-en-5-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1=CCC2CCC2CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYGTVPFTIUUDSL-WZUFQYTHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.035 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.289 |
| Synonyms | caryophyllenyl alcohol |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CO |
| Compound Name | Caryophyllenyl alcohol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5560063999999993 |
| Inchi | InChI=1S/C15H26O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,10,12-14,16H,6-9H2,1-4H3/b11-5- |
| Smiles | CC1CCC(/C(=C\CC2C1CC2(C)C)/C)O |
| Nring | 2.0 |
| 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 Cryptomeria Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699388 - 2. Outgoing r'ship
FOUND_INto/from Cupressus Funebris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001 - 3. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001 - 5. Outgoing r'ship
FOUND_INto/from Pinus Sylvestris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700368 - 6. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1533433 - 7. Outgoing r'ship
FOUND_INto/from Syzygium Cumini (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1232608 - 8. Outgoing r'ship
FOUND_INto/from Tetradenia Riparia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.892841 - 9. Outgoing r'ship
FOUND_INto/from Thymus Kotschyanus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3333