beta-Cedrene
PubChem CID: 11106485
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| Compound Synonyms | beta-Cedrene, 546-28-1, (+)-beta-Cedrene, .beta.-Cedrene, (+)-.beta.-Cedrene, 6QL7ERD5Q1, 1H-3a,7-Methanoazulene, octahydro-3,8,8-trimethyl-6-methylene-, (3R,3aS,7S,8aS)-, EINECS 208-898-8, UNII-6QL7ERD5Q1, (1S,2R,5S,7S)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.01,5]undecane, DTXSID40883435, (+)-beta-Funebrene, Cedr-8(15)-ene, 1H-3a,7-Methanoazulene, octahydro-3,8,8-trimethyl-6-methylene-, (3R-(3alpha,3abeta,7beta,8aalpha))-, 1H-3a,7-Methanoazulene, octahydro-3,8,8-trimethyl-6-methylene-, [3R-(3.alpha.,3a.beta.,7.beta.,8a.alpha.)]-, (3R,3aS,7S,8aS)-3,8,8-Trimethyl-6-methyleneoctahydro-1H-3a,7-methanoazulene, (3R-(3alpha,3Abeta,7beta,8aalpha))-octahydro-3,8,8-trimethyl-6-methylene-1H-3a,7-methanoazulene, [3R-(3alpha,3abeta,7beta,8aalpha)]-octahydro-3,8,8-trimethyl-6-methylene-1H-3a,7-methanoazulene, 1H-3A,7-METHANOAZULENE, OCTAHYDRO-3,8,8-TRIMETHYL-6-METHYLENE-, (3R-(3.ALPHA.,3A.BETA.,7.BETA.,8A.ALPHA.))-, (+)-ss-Cedrene, (+)-beta-Cedrene (major, contains (-)-cedrene), (+)-?-CEDRENE, b-Cedrene, (1S,2R,5S,7R)-2,6,6-trimethyl-8-methylidenetricyclo(5.3.1.01,5)undecane, (1S,2R,5S,7R)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.01,5]undecane, (1S,2R,5S,7S)-2,6,6-trimethyl-8-methylidenetricyclo(5.3.1.01,5)undecane, (+)-ss-Cedrene, (3R,3aS,7S,8aS)-3,8,8-Trimethyl-6-methyleneoctahydro-1H-3a,7-methanoazulene, (+)-ss-Funebrene, (1S,2R,5S)-8-Methylene-2,6,6-trimethyltricyclo[5.3.1.01.5]undecane, (+)- beta -Cedrene, CHEBI:232853, DTXCID801022966, HY-N11706, AKOS015896901, FS-7321, 1H-3a,7-Methanoazulene,octahydro-3,8,8-trimethyl-6-methylene-,(3R,3aS,7S,8aS)-, CS-0783420, G78149, (+)-beta-Cedrene, >=95.0% (sum of enantiomers, GC), [3R-(3.alpha.,3a.beta.,7.beta.,8a.alpha.)]-Octahydro-3,8,8-trimethyl-6-methylene-1H-3a,7-methanoazulene |
|---|---|
| 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 | CC1CCC23CCCC2CC1C3 |
| Np Classifier Class | Cedrane and Isocedrane sesquiterpenoids |
| Deep Smiles | C=CCC[C@@]C[C@@H]6CC)C)[C@@H]5CC[C@H]8C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Description | Beta-cedrene, also known as β-cedrene or cedrone, is a member of the class of compounds known as cedrane and isocedrane sesquiterpenoids. Cedrane and isocedrane sesquiterpenoids are sesquiternoids with a structure based on the cedrane or the isocedrane skeleton. Cedrane is a tricyclic molecules a 3,6,8,8-tetramethyl-1H-3a,7-methano-azulene moiety. Isocedrane is a rearranged cedrane arising from the migration of methyl group moved from the 6-position to the 4-position. Beta-cedrene can be found in sweet basil, which makes beta-cedrene a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | CC1CCC23CCCC2CC1C3 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 312.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,5S,7S)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.01,5]undecane |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C=C1CCC23CCCC2CC1C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYLPEFGBWGEFBB-OSFYFWSMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.729 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.262 |
| Synonyms | (+)-&beta, -Cedrene, (+)-beta-Cedrene, &beta, -Cedrene, beta-Cedrene, Cedr-8(15)-ene, b-Cedrene, Β-cedrene, Cedrone, alpha-Cedrene, Cedrene, beta-cedrene, cedrene, beta, β-cedrene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C |
| Compound Name | beta-Cedrene |
| Kingdom | Organic compounds |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.1625134 |
| Inchi | InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3/t11-,12+,13+,15+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@]13CCC(=C)[C@H](C3)C2(C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cedrane and isocedrane sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
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FOUND_INto/from Aglaia Meridionalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Allium Ursinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
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FOUND_INto/from Ammi Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Amomum Subulatum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199601)11:1<7::aid-ffj542>3.0.co;2-9 - 8. Outgoing r'ship
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FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
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