5,7-Dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]chromen-4-one
PubChem CID: 71438425
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| Compound Synonyms | CHEMBL3601939 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCC3CC(C4CCCCC4)CC3C2)CC2CCCCC12 |
| Np Classifier Class | Flavones, Flavonolignans |
| Deep Smiles | OCCcccccc6OC9cccccc6)OC)))O))))))))O)))ccc=O)cco6)cccc6O)))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC3OC(C4CCCCC4)CC3C2)OC2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H20O9 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccc3c(c2)CC(c2ccccc2)O3)oc2ccccc12 |
| Inchi Key | GFENFUMHFBPKMO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | isohydnocarpin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cO, cOC, coc |
| Compound Name | 5,7-Dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]chromen-4-one |
| Exact Mass | 464.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 464.4 |
| Gi Absorption | False |
| 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/C25H20O9/c1-32-21-6-11(2-3-16(21)28)24-15(10-26)14-4-12(5-19(31)25(14)34-24)20-9-18(30)23-17(29)7-13(27)8-22(23)33-20/h2-9,15,24,26-29,31H,10H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans, Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Chamaecrista Absus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172363178; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Hydnocarpus Kurzii (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Hydnocarpus Pentandrus (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Hydnocarpus Wightianus (Plant) Rel Props:Reference:ISBN:9788172363178; ISBN:9788185042084