2-[2-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-4-one
PubChem CID: 21636200
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2C2CCC3CC(C4CCCCC4)CC(C)C3C2)CC2CCCCC12 |
| Np Classifier Class | Flavanones, Flavones |
| Deep Smiles | OcccO)ccc6)occc6=O)))cccO)ccc6ccO)cccc6O))C=O)CCO6)cccccc6)O))O)))))))))))))))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCC(C3CCCCC3C3CC(O)C4CCCCC4O3)CC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H20O12 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccc(-c3ccccc3-c3cc(=O)c4ccccc4o3)cc21 |
| Inchi Key | NLHJBTUWWLYCJZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | hegoflavone b |
| Esol Class | Poorly soluble |
| Functional Groups | c=O, cC(C)=O, cO, cOC, coc |
| Compound Name | 2-[2-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-4-one |
| Exact Mass | 572.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 572.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H20O12/c31-12-4-19(36)28-21(38)9-24(42-25(28)5-12)13-6-17(34)18(35)7-14(13)27-20(37)10-26-29(30(27)40)22(39)8-23(41-26)11-1-2-15(32)16(33)3-11/h1-7,9-10,23,31-37,40H,8H2 |
| Smiles | C1C(OC2=C(C1=O)C(=C(C(=C2)O)C3=CC(=C(C=C3C4=CC(=O)C5=C(C=C(C=C5O4)O)O)O)O)O)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 Cyathea Spinulosa (Plant) Rel Props:Reference:ISBN:9788185042138