5,8-Dihydroxy-7-(2-hydroxypropyl)-1,2,4a-trimethyl-4,4a-dihydrophenanthrene-3,6-dione
PubChem CID: 5182088
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| Compound Synonyms | 37886-33-2, DTXSID00409231, 5,8-Dihydroxy-7-(2-hydroxypropyl)-1,2,4a-trimethyl-4,4a-dihydrophenanthrene-3,6-dione, DB-261887, 3,4,4a,6-Tetrahydro-5,8-dihydroxy-7-(2-hydroxypropyl)-1,2,4a-trimethyl-3,6-phenanthrenedione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCC(C)CC3C2C1 |
| Np Classifier Class | Abeoabietane diterpenoids |
| Deep Smiles | CCCC=CO)C=CC=CCC6=CC%10=O))O)))C)CC=O)C=C6C))C))))))))))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCC3CCC(O)CC3C2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 863.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,8-dihydroxy-7-(2-hydroxypropyl)-1,2,4a-trimethyl-4H-phenanthrene-3,6-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=CC=C3C=CC(=O)CC3C2=C1 |
| Inchi Key | ZPXWCKGSWWRWCO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | coleon e |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)C2=CC=C3C(O)=C(C)C(=O)C(O)=C3C2CC1=O, CO |
| Compound Name | 5,8-Dihydroxy-7-(2-hydroxypropyl)-1,2,4a-trimethyl-4,4a-dihydrophenanthrene-3,6-dione |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| 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/C20H22O5/c1-9(21)7-13-17(23)12-5-6-14-10(2)11(3)15(22)8-20(14,4)16(12)19(25)18(13)24/h5-6,9,21,23,25H,7-8H2,1-4H3 |
| Smiles | CC1=C(C2=CC=C3C(=C(C(=O)C(=C3O)CC(C)O)O)C2(CC1=O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
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FOUND_INto/from Coleus Forskohlii (Plant) Rel Props:Reference:ISBN:9788172361792