8-[5-(5,7-Dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-hydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
PubChem CID: 162865148
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | OcccOCCC=O)c6cc%10)O)))))cccccc6)ccO)cccc6OCCC6=O)))cccccc6)O))O)))))))))O))))))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 976.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-[5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-hydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H22O11 |
| Scaffold Graph Node Bond Level | O=C1CC(c2cccc(-c3cccc4c3OC(c3ccccc3)CC4=O)c2)Oc2ccccc21 |
| Inchi Key | YWCXKQORQZJRJW-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | jeediflavanone |
| Esol Class | Poorly soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | 8-[5-(5,7-Dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-hydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Exact Mass | 558.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 558.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H22O11/c31-14-7-19(35)28-22(38)10-24(40-26(28)8-14)12-1-3-16(32)15(5-12)27-20(36)9-21(37)29-23(39)11-25(41-30(27)29)13-2-4-17(33)18(34)6-13/h1-9,24-25,31-37H,10-11H2 |
| Smiles | C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)C4=C5C(=C(C=C4O)O)C(=O)CC(O5)C6=CC(=C(C=C6)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Semecarpus Anacardium (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360818; ISBN:9788185042114; ISBN:9788185042138