7-Acetylhorminone
PubChem CID: 2751796
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| Compound Synonyms | 7-acetylhorminone, Acetoxyroyleanone, 7-Acetoxyroyleanon, CHEMBL516119, SCHEMBL22861892, DTXSID701316247, AKOS004901864, 7a-Acetoxyroyleanone (7-Acetylhorminone), AO-222/41148810 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCCC3C2C1C |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | CC=O)O[C@@H]C[C@H]CC)C)CCC[C@@]6C=C%10C=CCC)C))C=O)C6=O))))O))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCC3CCCCC3C2C1O |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(4aS,9R,10aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H30O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=C(C1=O)C1CCCCC1CC2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MNEJUZVNGNCLJU-QLEMLULZSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6818181818181818 |
| Logs | -4.21 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.041 |
| Synonyms | 7-acetylhorminone, 7alpha-acetoxyroyleanone, 7alpha-acetoxyroyleanone, |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC1=C(O)C(C)=C(C)C(=O)C1=O |
| Compound Name | 7-Acetylhorminone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| 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 | -4.6979574 |
| Inchi | InChI=1S/C22H30O5/c1-11(2)15-18(24)16-13(27-12(3)23)10-14-21(4,5)8-7-9-22(14,6)17(16)20(26)19(15)25/h11,13-14,24H,7-10H2,1-6H3/t13-,14+,22+/m1/s1 |
| Smiles | CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C[C@H]2OC(=O)C)(C)C)C)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Continentalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Echinops Kebericho (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Peltodon Longipes (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Persicaria Filiformis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:ISBN:9788185042084 - 6. Outgoing r'ship
FOUND_INto/from Salvia Hydrangea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Salvia Moorcroftiana (Plant) Rel Props:Reference:ISBN:9788185042138 - 8. Outgoing r'ship
FOUND_INto/from Salvia Mukerjeei (Plant) Rel Props:Reference:ISBN:9788185042114 - 9. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:ISBN:9788185042084 - 10. Outgoing r'ship
FOUND_INto/from Salvia Virgata (Plant) Rel Props:Reference:ISBN:9788172363093 - 11. Outgoing r'ship
FOUND_INto/from Stylotrichium Rotundifolium (Plant) Rel Props:Source_db:cmaup_ingredients