(4,9-dihydroxy-10-methyl-12-oxo-6H-chromeno[3,4-b]chromen-6-yl) pentanoate
PubChem CID: 100933428
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCC3CCCCC3C21 |
| Np Classifier Class | Rotenoids |
| Deep Smiles | CCCCC=O)OCOccO)cccc6-cc%10occcO)ccc6c%10=O))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2COC3CCCCC3C21 |
| Classyfire Subclass | Rotenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 687.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4,9-dihydroxy-10-methyl-12-oxo-6H-chromeno[3,4-b]chromen-6-yl) pentanoate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H20O7 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3ccccc13)COc1ccccc1-2 |
| Inchi Key | QGXIYXXRDGMFBG-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | diffusarotenoid |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC(c)OC(C)=O, coc |
| Compound Name | (4,9-dihydroxy-10-methyl-12-oxo-6H-chromeno[3,4-b]chromen-6-yl) pentanoate |
| Exact Mass | 396.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 396.4 |
| 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/C22H20O7/c1-3-4-8-17(25)28-22-21-18(12-6-5-7-14(23)20(12)29-22)19(26)13-9-11(2)15(24)10-16(13)27-21/h5-7,9-10,22-24H,3-4,8H2,1-2H3 |
| Smiles | CCCCC(=O)OC1C2=C(C3=C(O1)C(=CC=C3)O)C(=O)C4=C(O2)C=C(C(=C4)C)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
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