Humulane-1,6-dien-3-ol
PubChem CID: 5353015
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| Compound Synonyms | Humulane-1,6-dien-3-ol, 3,7,7,10-Tetramethyl-2,8-cycloundecadien-1-ol, 3,7,7,10-Tetramethyl-2,8-cycloundecadien-1-ol #, 915392-38-0 |
|---|---|
| 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 | C1CCCCCCCCCC1 |
| Np Classifier Class | Humulane sesquiterpenoids |
| Deep Smiles | CC/C=C/CC)C)CCC/C=CCC%11)O)))/C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCCCCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 273.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z,8E)-3,7,7,10-tetramethylcycloundeca-2,8-dien-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1=CCCCCC=CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OLKBYNHEDMHHQA-IOIMVZBSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.212 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.246 |
| Synonyms | humulane-1,6,dien-3-ol, humulane-1,6-dien-3-ol, humulane1,6-dien-3ol, humulene-1,6-diene-3-ol |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, C/C=C/C, CO |
| Compound Name | Humulane-1,6-dien-3-ol |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.8710063999999997 |
| Inchi | InChI=1S/C15H26O/c1-12-6-5-8-15(3,4)9-7-13(2)11-14(16)10-12/h7,9-10,13-14,16H,5-6,8,11H2,1-4H3/b9-7+,12-10- |
| Smiles | CC\1CC(/C=C(\CCCC(/C=C1)(C)C)/C)O |
| Nring | 1.0 |
| 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 Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3525 - 2. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662616 - 3. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643580 - 5. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643580 - 6. Outgoing r'ship
FOUND_INto/from Hibiscus Surattensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.860410 - 7. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Myrtus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.820671 - 9. Outgoing r'ship
FOUND_INto/from Phyllanthus Muellerianus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1623721 - 10. Outgoing r'ship
FOUND_INto/from Pimenta Dioica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1524793 - 11. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643580 - 12. Outgoing r'ship
FOUND_INto/from Salvia Sclarea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.742467 - 13. Outgoing r'ship
FOUND_INto/from Solidago Canadensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644103 - 14. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1417747