8,9b-Bis(7-hydroxy-4-oxochromen-3-yl)-4,4a-dihydrodibenzofuran-3-one
PubChem CID: 101916289
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2(C3CCC4CCCCC4C3C)C(C1)CC1CCC(C3CCC4CCCCC4C3C)CC12 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | Occcccc6)occc6=O))cccccc6)CC=CC=O)CC6O9))))))ccoccc6=O))cccc6)O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1CCC2(C3COC4CCCCC4C3O)C(C1)OC1CCC(C3COC4CCCCC4C3O)CC12 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8,9b-bis(7-hydroxy-4-oxochromen-3-yl)-4,4a-dihydrodibenzofuran-3-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H18O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC2(c3coc4ccccc4c3=O)c3cc(-c4coc5ccccc5c4=O)ccc3OC2C1 |
| Inchi Key | WZJKASXTOXHOAC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | kudzuisoflavone b |
| Esol Class | Moderately soluble |
| Functional Groups | CC=CC(C)=O, c=O, cO, cOC, coc |
| Compound Name | 8,9b-Bis(7-hydroxy-4-oxochromen-3-yl)-4,4a-dihydrodibenzofuran-3-one |
| Exact Mass | 506.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 506.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H18O8/c31-16-2-4-19-25(10-16)36-13-21(28(19)34)15-1-6-24-22(9-15)30(8-7-18(33)12-27(30)38-24)23-14-37-26-11-17(32)3-5-20(26)29(23)35/h1-11,13-14,27,31-32H,12H2 |
| Smiles | C1C2C(C=CC1=O)(C3=C(O2)C=CC(=C3)C4=COC5=C(C4=O)C=CC(=C5)O)C6=COC7=C(C6=O)C=CC(=C7)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729