Aciphyllene
PubChem CID: 565709
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| Compound Synonyms | Aciphyllene, Guaia-4,11-diene, (5R,8S,8aS)-3,8-Dimethyl-5-(prop-1-en-2-yl)-1,2,4,5,6,7,8,8a-octahydroazulene, 5-Isopropenyl-3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulene, 3,8-dimethyl-5-prop-1-en-2-yl-1,2,4,5,6,7,8,8a-octahydroazulene, Q67879661, 5-Isopropenyl-3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulene #, 3,8a-Dimethyl-5a-isopropenyl-1,2,4,5,6,7,8,8abeta-octahydroazulene, 87745-31-1 |
|---|---|
| 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 | C1CCC2CCCC2CC1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CC=C)CCCCCC=CC)CC5)))C7)))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCC2CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 295.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,8-dimethyl-5-prop-1-en-2-yl-1,2,4,5,6,7,8,8a-octahydroazulene |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=C2CCCCCC2CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIWKBKBHKZAWQV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.801 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.527 |
| Synonyms | aciphyllene |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=C(C)C |
| Compound Name | Aciphyllene |
| 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 | -3.9453134 |
| Inchi | InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11,13-14H,1,5-9H2,2-4H3 |
| Smiles | CC1CCC(CC2=C(CCC12)C)C(=C)C |
| 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 Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ocimum Americanum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643833 - 4. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1401963 - 5. Outgoing r'ship
FOUND_INto/from Peucedanum Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700128 - 6. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Pogostemon Heyneanus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643833 - 8. Outgoing r'ship
FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643598 - 9. Outgoing r'ship
FOUND_INto/from Rosa Gallica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643794