7-Ketoroyleanone
PubChem CID: 2751800
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| Compound Synonyms | 7-Ketoroyleanone, 57685-32-2, (4bS,8aS)-3-Hydroxy-2-isopropyl-4b,8,8-trimethyl-5,6,7,8,8a,9-hexahydrophenanthrene-1,4,10(4bH)-trione, CHEMBL1813342, SCHEMBL21291505, AKOS004906878 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C)CC3CCCCC3C2C1C |
| Np Classifier Class | Abeoabietane diterpenoids, Abietane diterpenoids |
| Deep Smiles | O=CC[C@H]CC)C)CCC[C@@]6C=C%10C=CCC)C))C=O)C6=O))))O))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(O)CC3CCCCC3C2C1O |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4bS,8aS)-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthrene-3,4,10-trione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=C(C1=O)C1CCCCC1CC2=O |
| Prediction Swissadme | 1.0 |
| Inchi Key | OBRCAYZWOHZGIC-YUNKPMOVSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.65 |
| Logs | -4.176 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.848 |
| Synonyms | 7-oxoroyleanone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C1=C(C)C(=O)C(=O)C(C)=C1O |
| Compound Name | 7-Ketoroyleanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| 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 | -4.4497288 |
| Inchi | InChI=1S/C20H26O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10,12,22H,6-9H2,1-5H3/t12-,20-/m0/s1 |
| Smiles | CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3CC2=O)(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
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