[(2E)-8,11,11-trimethyl-4-bicyclo[7.2.0]undec-2-enyl]methanol
PubChem CID: 20837837
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| Compound Synonyms | SCHEMBL4205557 |
|---|---|
| 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 | Himachalane sesquiterpenoids |
| Deep Smiles | OCCCCCCCC/C=C/9))CC4)C)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 | 267.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E)-8,11,11-trimethyl-4-bicyclo[7.2.0]undec-2-enyl]methanol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1=CC2CCC2CCCCC1 |
| Inchi Key | GMTOMMKQRBMRFT-BQYQJAHWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 14 hydroxy-(z)-caryophyllene, 14-hydroxy-(z)-caryophyllene, 14-hydroxy-z-caryophyllene |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, CO |
| Compound Name | [(2E)-8,11,11-trimethyl-4-bicyclo[7.2.0]undec-2-enyl]methanol |
| 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 |
| Inchi | InChI=1S/C15H26O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h7-8,11-14,16H,4-6,9-10H2,1-3H3/b8-7+ |
| Smiles | CC1CCCC(/C=C/C2C1CC2(C)C)CO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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FOUND_INto/from Salvia Pratensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389 - 5. Outgoing r'ship
FOUND_INto/from Salvia Sclarea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389 - 6. Outgoing r'ship
FOUND_INto/from Satureja Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643720 - 7. Outgoing r'ship
FOUND_INto/from Syzygium Cumini (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1232608