acorenone B
PubChem CID: 21674978
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| Compound Synonyms | acorenone B, 21653-33-8, (1S,4S,5R)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one, (+)-Acorenone B, 1,4-cis-1,7-cis-Acorenone, HBTHUBMUAHAWBC-KCQAQPDRSA-N |
|---|---|
| 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 | CC1CCCC2(CCCC2)C1 |
| Np Classifier Class | Acorane sesquiterpenoids |
| Deep Smiles | O=CC[C@]CC=C6C))))[C@@H]C)CC[C@H]5CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCC2(CCCC2)C1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 326.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4S,5R)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | O=C1C=CCC2(CCCC2)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HBTHUBMUAHAWBC-KCQAQPDRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -3.991 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.176 |
| Synonyms | acorenone b |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C(C)=O |
| Compound Name | acorenone B |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.8303071999999996 |
| Inchi | InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13-,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@H]([C@@]12CC=C(C(=O)C2)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 |
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FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all