Epsilon-Cadinene
PubChem CID: 12302130
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| Compound Synonyms | epsilon-Cadinene, 1080-67-7, (1S,4aR,8aS)-4,7-dimethylidene-1-propan-2-yl-1,2,3,4a,5,6,8,8a-octahydronaphthalene, [4S,4abeta,8aalpha,(-)]-Decahydro-1,6-bis(methylene)-4-isopropylnaphthalene, epi-Bulgarene, (-)-epsilon-Cadinene, CHEBI:207071, NOLWRMQDWRAODO-KKUMJFAQSA-N, Cadina-4(14),10(15)-diene, (4S,4aS,8aR)-Decahydro-1,6-bis(methylene)-4-(1-methylethyl)naphthalene, 25548-04-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C)CCCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | C=CCC[C@@H][C@@H]C6)[C@@H]CCC6=C))))CC)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2C(C)CCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 272.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4aR,8aS)-4,7-dimethylidene-1-propan-2-yl-1,2,3,4a,5,6,8,8a-octahydronaphthalene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C=C1CCC2C(=C)CCCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NOLWRMQDWRAODO-KKUMJFAQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.841 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.392 |
| Synonyms | epsilon-cadinene, ε-cadiene |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C |
| Compound Name | Epsilon-Cadinene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.8571133999999994 |
| Inchi | InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10,13-15H,3-9H2,1-2H3/t13-,14-,15-/m0/s1 |
| Smiles | CC(C)[C@@H]1CCC(=C)[C@H]2[C@H]1CC(=C)CC2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cananga Odorata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Cupressus Sempervirens (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Juniperus Oxycedrus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Reference:ISBN:9788172361792 - 5. Outgoing r'ship
FOUND_INto/from Pterocarpus Dalbergioides (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Tetradenia Riparia (Plant) Rel Props:Source_db:npass_chem_all