(4aS)-5,6,8-trihydroxy-7-[(2R)-2-hydroxypropyl]-1,2,4a-trimethyl-4H-phenanthrene-3,9-dione
PubChem CID: 21768210
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC(C)C3CCCCC3C2C1 |
| Np Classifier Class | Abeoabietane diterpenoids |
| Deep Smiles | C[C@H]CccO)cO)ccc6O))C=O)C=C[C@]6C)CC=O)C=C6C))C))))))))))))))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CC(O)C3CCCCC3C2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS)-5,6,8-trihydroxy-7-[(2R)-2-hydroxypropyl]-1,2,4a-trimethyl-4H-phenanthrene-3,9-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=CC(=O)c3ccccc3C2C1 |
| Inchi Key | RHZKGSAKRGMZTK-SQFXPLBJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 16(r)-plectrinon-a |
| Esol Class | Soluble |
| Functional Groups | CO, cC(=O)C=C1CCC(=O)C(C)=C1C, cO |
| Compound Name | (4aS)-5,6,8-trihydroxy-7-[(2R)-2-hydroxypropyl]-1,2,4a-trimethyl-4H-phenanthrene-3,9-dione |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| 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 |
| Inchi | InChI=1S/C20H22O6/c1-8(21)5-11-17(24)15-13(22)6-12-9(2)10(3)14(23)7-20(12,4)16(15)19(26)18(11)25/h6,8,21,24-26H,5,7H2,1-4H3/t8-,20+/m1/s1 |
| Smiles | CC1=C(C2=CC(=O)C3=C([C@]2(CC1=O)C)C(=C(C(=C3O)C[C@@H](C)O)O)O)C |
| 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 Barbatus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279