Repenone
PubChem CID: 44257427
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| Compound Synonyms | Repenone, 6a,12a-Dehydro-9,10,11-trihydroxy-6-acetoxyrotenone, methyl (9,10,11-trihydroxy-12-oxo-6H-chromeno(3,4-b)chromen-6-yl) carbonate, methyl (9,10,11-trihydroxy-12-oxo-6H-chromeno[3,4-b]chromen-6-yl) carbonate, LMPK12060079, 128486-15-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCC3CCCCC3C21 |
| Np Classifier Class | Rotenoids |
| Deep Smiles | COC=O)OCOcccccc6-cc%10occcO)ccc6c%10=O)))O))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2COC3CCCCC3C21 |
| Classyfire Subclass | Rotenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (9,10,11-trihydroxy-12-oxo-6H-chromeno[3,4-b]chromen-6-yl) carbonate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H12O9 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3ccccc13)COc1ccccc1-2 |
| Inchi Key | JHFAKPWBUSBCCY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | repenone |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC(c)OC(=O)OC, coc |
| Compound Name | Repenone |
| Exact Mass | 372.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.048 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 372.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H12O9/c1-24-18(23)27-17-16-11(7-4-2-3-5-9(7)26-17)14(21)12-10(25-16)6-8(19)13(20)15(12)22/h2-6,17,19-20,22H,1H3 |
| Smiles | COC(=O)OC1C2=C(C3=CC=CC=C3O1)C(=O)C4=C(O2)C=C(C(=C4O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Isoflavonoids |
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