6Beta,7Alpha-Dihydroxyroyleanone
PubChem CID: 13894262
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| Compound Synonyms | 6Beta,7Alpha-Dihydroxyroyleanone, CHEMBL2204428, SCHEMBL14303936, AKOS016034814, (4bS,8aS,9S,10S)-1,9,10-trihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCC3CCCCC3C2C1C |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | O[C@@H][C@@H]O)C=C[C@@][C@@H]6CC)C)CCC6)))))C))C=O)C=O)C=C6O))CC)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCC3CCCCC3C2C1O |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 712.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4bS,8aS,9S,10S)-1,9,10-trihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=C(C1=O)C1CCCCC1CC2 |
| Inchi Key | JPRXQAIPKMANHS-ZNWBIBPKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 7alpha,6beta-dihydroxyroyleanone |
| Esol Class | Soluble |
| Functional Groups | CC1=C(O)C(C)=C(C)C(=O)C1=O, CO |
| Compound Name | 6Beta,7Alpha-Dihydroxyroyleanone |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O5/c1-9(2)10-13(21)11-12(16(24)14(10)22)20(5)8-6-7-19(3,4)18(20)17(25)15(11)23/h9,15,17-18,21,23,25H,6-8H2,1-5H3/t15-,17+,18-,20+/m0/s1 |
| Smiles | CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3[C@@H]([C@H]2O)O)(C)C)C)O |
| 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 Plectranthus Fruticosus (Plant) Rel Props:Reference:ISBN:9788185042138