14-Hydroxy-9-epi-(E)-caryophyllene
PubChem CID: 5352484
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| Compound Synonyms | 14-Hydroxy-9-epi-(E)-caryophyllene, 14-Hydroxy-1-epi-caryophyllene, 14-Hydroxy-9-epi-.beta.-Caryophyllene, 14-Hydroxycaryophyllene, DFMBJBXEHZSTJQ-WZUFQYTHSA-N, Q67879566 |
|---|---|
| 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 | CC1CCCCCCC2CCC12 |
| Np Classifier Class | Caryophyllane sesquiterpenoids |
| Deep Smiles | OCCC)CCC4CC/C=CCCC9=C)))))/C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCCCC2CCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 315.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(5Z)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]methanol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CCC=CCCC2CCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DFMBJBXEHZSTJQ-WZUFQYTHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.634 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.19 |
| Synonyms | (e)-14-hydroxy-9-epi-caryophyllene, 1 4-hydroxy-9-epi-(e)-caryophyllene, 14-hydroxy-9-epi(e)-caryophyllene, 14-hydroxy-9-epi-( e )-caryophyllene, 14-hydroxy-9-epi-(e)- caryophylleneb, 14-hydroxy-9-epi-(e)-caryophyllene, 14-hydroxy-9-epi-(e)-caryophyllene*, 14-hydroxy-9-epi-e-caryophyllene, 14-hydroxy-9-epi-trans-caryophyllene, caryophyllen (14-hydroxy-9-epi-, caryophyllene<, 14-hydroxy-9-epi-(e)>, |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, C=C(C)C, CO |
| Compound Name | 14-Hydroxy-9-epi-(E)-caryophyllene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0176072 |
| Inchi | InChI=1S/C15H24O/c1-11-5-4-6-12(2)13-9-15(3,10-16)14(13)8-7-11/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5- |
| Smiles | C/C/1=C/CCC(=C)C2CC(C2CC1)(C)CO |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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