Thunbergene
PubChem CID: 11747713
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| Compound Synonyms | Thunbergene, Cembrene, Thunbergen, (+)-Thunbergen, (+)-Cembrene, Thumbelene, (1S,2E,7E,11E)-2,4(18),7,11-Cembratraene, 41F9848B-1F92-4929-BD50-32C995663B66 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCCCCCCCCCC1 |
| Np Classifier Class | Cembrane diterpenoids |
| Deep Smiles | C/C=C/CC/C=C/C/C=CC=C[C@@H]CC%14))CC)C)))))/C)))))/C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCCCCCCCCCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 402.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1E,3Z,6E,10E,14S)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32 |
| Scaffold Graph Node Bond Level | C1=CCC=CCCC=CCCCC=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMHADBQKVWXPPM-QXIQWJTQSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6 |
| Logs | -6.349 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 5.381 |
| Synonyms | Thunbergene, (1E,3Z,6E,10E,14S)-3,7,11-Trimethyl-14-(1-methylethyl)-1,3,6,10-cyclotetradecatetraene, (+)-Cembrene, (+)-Thunbergene, (S)-(+)-Cembrene, 1(S)-Cembrene, Thunbergen, cembrene |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C/C=C(C)C=CC, C/C=C(C)C |
| Compound Name | Thunbergene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.25 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.25 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 272.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 4.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.2685512 |
| Inchi | InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12+,17-8+,18-10-,19-11+/t20-/m0/s1 |
| Smiles | C/C/1=C\CC/C(=C/C/C=C(\C=C\[C@@H](CC1)C(C)C)/C)/C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 4.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Cembrane diterpenoids |
| Np Classifier Superclass | Diterpenoids |
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