(+)-alpha-Gurjunene
PubChem CID: 15560275
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| Compound Synonyms | (+)-alpha-Gurjunene, 67650-50-4, Gurjunene, CHEBI:132832, SPCXZDDGSGTVAW-HVTMNAMFSA-N, DTXSID201123665, (1aS,4S,4aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene, (1aS,4S,4aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene, (1aS,4S,4aS,7bR)-1a,2,3,4,4a,5,6,7b-Octahydro-1,1,4,7-tetramethyl-1H-cycloprop[e]azulene |
|---|---|
| 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 | C1CC2CCCC2C2CC2C1 |
| Np Classifier Class | Aromadendrane sesquiterpenoids |
| Deep Smiles | C[C@H]CC[C@H][C@@H]C=CCC[C@@H]%105)))C)))C3C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCCC2C2CC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1aS,4S,4aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=C2C(CC1)CCCC1CC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPCXZDDGSGTVAW-HVTMNAMFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.362 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.74 |
| Synonyms | gurjunene |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C |
| Compound Name | (+)-alpha-Gurjunene |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | -3.690013399999999 |
| Inchi | InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@H](C2(C)C)C3=C(CC[C@@H]13)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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