(E)-Sesquilavandulol
PubChem CID: 5352145
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| Compound Synonyms | (E)-Sesquilavandulol, trans-Sesquilavandulol, JTSPVWIYQLSMER-NTEUORMPSA-N, Q67879818 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Farnesane sesquiterpenoids |
| Deep Smiles | OCCC=C)C))C/C=C/CCC=CC)C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 267.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4E)-5,9-dimethyl-2-prop-1-en-2-yldeca-4,8-dien-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O |
| Prediction Swissadme | 1.0 |
| Inchi Key | JTSPVWIYQLSMER-NTEUORMPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -4.506 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.026 |
| Synonyms | (e)-sesquilavandulol, trans-sesquilavandulol |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C=C(C)C, CC=C(C)C, CO |
| Compound Name | (E)-Sesquilavandulol |
| Prediction Hob Swissadme | 1.0 |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.831106399999999 |
| Inchi | InChI=1S/C15H26O/c1-12(2)7-6-8-14(5)9-10-15(11-16)13(3)4/h7,9,15-16H,3,6,8,10-11H2,1-2,4-5H3/b14-9+ |
| Smiles | CC(=CCC/C(=C/CC(CO)C(=C)C)/C)C |
| Nring | 0.0 |
| 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 Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alpinia Calcarata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698941 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1426 - 4. Outgoing r'ship
FOUND_INto/from Cymbopogon Microstachys (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698929 - 5. Outgoing r'ship
FOUND_INto/from Dittrichia Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1258 - 6. Outgoing r'ship
FOUND_INto/from Dorema Ammoniacum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.977572 - 7. Outgoing r'ship
FOUND_INto/from Ferula Galbaniflua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699856 - 8. Outgoing r'ship
FOUND_INto/from Pimpinella Saxifraga (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700135 - 9. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699165 - 10. Outgoing r'ship
FOUND_INto/from Selinum Vaginatum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.905873 - 11. Outgoing r'ship
FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698958 - 12. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643539