alpha-Cedrene epoxide
PubChem CID: 122510
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| Compound Synonyms | alpha-Cedrene epoxide, 8,9-Epoxycedrane, Andrane, Cedrene epoxide, Cedr-8-ene epoxide, Cedrane, 8,9-epoxide, 8,9-Epoxy-cedrane, NSC 371728, 29597-36-2, Cedrane, 8,9alpha-epoxy-, EINECS 249-717-2, 13567-39-0, AI3-36592, EINECS 236-971-4, 2,6,6,8-tetramethyl-9-oxatetracyclo[5.4.1.01,5.08,10]dodecane, 2H-2a,7-Methanoazuleno[5,6-b]oxirene, octahydro-3,6,6,7a-tetramethyl-, DTXSID30860119, 2H-2a,7-Methanoazuleno(5,6-b)oxirene, octahydro-3,6,6,7a-tetramethyl-, 2H-2a,7-Methanoazuleno(5,6-b)oxirene, octahydro-3,6,6,7a-tetramethyl-, (1aS,2aR,3R,5aS,7R,7aR)-, Octahydro-3,6,6,7a-tetramethyl-2H-2a,7-methanoazuleno(5,6-b)oxirene, (1aS-(1aalpha,2abeta,3aalpha,5aalpha,7beta,7aalpha))-Octahydro-3,6,6,7a-tetramethyl-2H-2a,7-methanoazuleno(5,6-b)oxirane, 2H-2a,7-Methanoazuleno[5,6-b]oxirene, octahydro-3,6,6,7a-tetramethyl-, (1aS,2aR,3R,5aS,7R,7aR)-, Di-epi-cedrenoxide, Octahydro-3,6,6,7a-tetramethyl-2H-2a,7-methanoazuleno[5,6-b]oxirene, (1AS-(1aalpha,2abeta,3alpha,5aalpha,7beta,7aalpha))-octahydro-3,6,6,7a-tetramethyl-2H-2a,7-methanoazuleno(5,6-b)oxirene, .alpha.-Cedrene epoxide, Diepi-.alpha.-cedrene epoxide, Cedrene oxide, .alpha.-Cedrene oxide, .alpha.-Cedren epoxide, SCHEMBL1640421, DTXCID90210439, CHEBI:167349, NSC371728, AKOS015901736, NSC-371728, NS00012083, Q67879665, 249-717-2, 2H-2a,7-Methanoazuleno5,6-boxirene, octahydro-3,6,6,7a-tetramethyl-, (1aS,2aR,3R,5aS,7R,7aR)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CC2(C1)CC1CC13 |
| Np Classifier Class | Cedrane and Isocedrane sesquiterpenoids |
| Deep Smiles | CCCCCC5CCOC3CC7)C8C)C)))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC3CC2(C1)CC1OC31 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,6,8-tetramethyl-9-oxatetracyclo[5.4.1.01,5.08,10]dodecane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1CC2CC3CC2(C1)CC1OC31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HZRFVTRTTXBHSE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.348 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.985 |
| Synonyms | alpha-cedrene epoxide, cedrene epoxide, α-cedrene epoxide |
| Esol Class | Soluble |
| Functional Groups | CC1OC1(C)C |
| Compound Name | alpha-Cedrene epoxide |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6632071999999996 |
| Inchi | InChI=1S/C15H24O/c1-9-5-6-10-13(2,3)11-7-15(9,10)8-12-14(11,4)16-12/h9-12H,5-8H2,1-4H3 |
| Smiles | CC1CCC2C13CC(C2(C)C)C4(C(C3)O4)C |
| Nring | 4.0 |
| 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 Annona Squamosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554258 - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Centaurea Iberica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886164 - 5. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:ISBN:9770972795006 - 9. Outgoing r'ship
FOUND_INto/from Piper Attenuatum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199909/10)14:5<279::aid-ffj821>3.0.co;2-0 - 10. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199909/10)14:5<279::aid-ffj821>3.0.co;2-0 - 11. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199909/10)14:5<279::aid-ffj821>3.0.co;2-0 - 12. Outgoing r'ship
FOUND_INto/from Stachys Sylvatica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1275