Bisabola-3,10-dien-2-one
PubChem CID: 10421034
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| Compound Synonyms | 61432-71-1, Bisabola-3,10-dien-2-one, (6R)-3-Methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-one, 6R,7R-Bisabolone, KNOUERLLBMJGLF-UONOGXRCSA-N, AKOS040761415, CS-0158765 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=CCC[C@@H][C@H]CCC=CC6=O)))C)))))C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 305.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6R)-3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNOUERLLBMJGLF-UONOGXRCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.928 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.395 |
| Synonyms | 1-bisabolone, 6r, 7r-bisabolone, 6r,7r-bisabolone, 6s,7r-bisabolone, bisabola-3,10-dien-2-one, bisabolone (6r,7r-), bisabolone-(6s,7r) |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC(C)=O, CC=C(C)C |
| Compound Name | Bisabola-3,10-dien-2-one |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.9788071999999994 |
| Inchi | InChI=1S/C15H24O/c1-11(2)6-5-7-13(4)14-9-8-12(3)10-15(14)16/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+/m0/s1 |
| Smiles | CC1=CC(=O)[C@H](CC1)[C@@H](C)CCC=C(C)C |
| Nring | 9.0 |
| 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 Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643678 - 2. Outgoing r'ship
FOUND_INto/from Anaphalis Triplinervis (Plant) Rel Props:Reference:https://doi.org/10.1007/s10600-019-02800-w - 3. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701209 - 4. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Eucalyptus Camaldulensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643719