(1S,3Z,7E,11Z)-1-isopropyl-4,8,12-trimethyl-cyclotetradeca-3,7,11-trien-1-ol
PubChem CID: 86577759
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| Compound Synonyms | Serratol, sarcophytol M, (1S,3Z,7E,11Z)-1-isopropyl-4,8,12-trimethyl-cyclotetradeca-3,7,11-trien-1-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCCCCCCCCCC1 |
| Np Classifier Class | Cembrane diterpenoids |
| Deep Smiles | C/C=C/C[C@@]O)CC/C=CCC/C=C/CC%14)))/C)))))/C))))CC)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCCCCCCCCCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S,3Z,7E,11Z)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-3,7,11-trien-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H34O |
| Scaffold Graph Node Bond Level | C1=CCCC=CCCCCC=CCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVWXZFYWLABNOW-DFCKSCQKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7 |
| Logs | -4.762 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.081 |
| Synonyms | serratol |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, C/C=C(C)C, CO |
| Compound Name | (1S,3Z,7E,11Z)-1-isopropyl-4,8,12-trimethyl-cyclotetradeca-3,7,11-trien-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.261 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 290.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.2605442 |
| Inchi | InChI=1S/C20H34O/c1-16(2)20(21)14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,16,21H,6-7,9-10,13-15H2,1-5H3/b17-8+,18-12-,19-11-/t20-/m1/s1 |
| Smiles | C/C/1=C\CC/C(=C\C[C@@](CC/C(=C\CC1)/C)(C(C)C)O)/C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Boswellia Frereana (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Boswellia Glabra (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Boswellia Ovalifoliolata (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Boswellia Papyrifera (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Boswellia Sacra (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Boswellia Serrata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788171360536; ISBN:9788172360481; ISBN:9788185042084 - 8. Outgoing r'ship
FOUND_INto/from Boswellia Spp (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Boswellia Thurifera (Plant) Rel Props:Reference: