3H-3a,7-Methanoazulene, 2,4,5,6,7,8-hexahydro-1,4,9,9-tetramethyl-, [3aR-(3aalpha,4beta,7alpha)]-
PubChem CID: 99856
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| Compound Synonyms | Cyperene, 3H-3a,7-Methanoazulene, 2,4,5,6,7,8-hexahydro-1,4,9,9-tetramethyl-, [3aR-(3a.alpha.,4.beta.,7.alpha.)]-, 3H-3a.beta.,7-Methanoazulene, 2,4,5,6,7.alpha.,8-hexahydro-1,4.alpha.,9,9-tetramethyl-, (-)-, 92724-70-4, a-Cyperene, Cyperene I, 4-Patchoulene, 4-Isopatchoulene, 1,4,9,9-tetramethyl-2,4,5,6,7,8-hexahydro-3h-3a,7-methanoazulene, Cyperene, (-)-, 4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-4-ene, CHEBI:81141, DTXSID20913188, NSC147751, NSC241249, NSC270757, NSC-147751, NSC-241249, NSC-270757, C17505, Q27155098, 3H-3aalpha ,8-hexahydro-1,4alpha (-)-,9,9-tetramethyl-, 3H-3a.beta., 2,4,5,6,7.alpha.,8-hexahydro-1,4.alpha.,9,9-tetramethyl-, (-)-, 3H-3a, 2,4,5,6,7,8-hexahydro-1,4,9,9-tetramethyl-, [3aR-(3a.alpha.,4.beta.,7.alpha.)]- |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Description | Isolated from Cyperus rotundus (nutgrass) and other plants. alpha-Cyperene is found in burdock and root vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-4-ene |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 4.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTBLDXVIGWSICW-UHFFFAOYSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.612 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.581 |
| Synonyms | (-)-Cyperene, 3H-3a&alpha, ,8-hexahydro-1,4&alpha, ,9,9-tetramethyl-, (-)-, 4-Isopatchoulene, 4-Patchoulene, a-Cyperene, Cyperene, Cyperene I, Cyperene, (-)-, Α-cyperene |
| Compound Name | 3H-3a,7-Methanoazulene, 2,4,5,6,7,8-hexahydro-1,4,9,9-tetramethyl-, [3aR-(3aalpha,4beta,7alpha)]- |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -3.828613399999999 |
| Inchi | InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h11-12H,5-9H2,1-4H3 |
| Smiles | CC1CCC2CC3=C(CCC13C2(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all