8-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-7-(2-methylprop-2-enoyl)pyrano[3,2-g]chromen-6-one
PubChem CID: 134152160
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| Compound Synonyms | CHEMBL3976798 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 854.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-7-(2-methylprop-2-enoyl)pyrano[3,2-g]chromen-6-one |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Is Pains | False |
| Molecular Formula | C24H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UISRQPADYQGMOZ-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 8-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-7-(2-methylprop-2-enoyl)pyrano[3,2-g]chromen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.121 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 420.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 420.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.068620883870968 |
| Inchi | InChI=1S/C24H20O7/c1-11(2)20(27)19-22(29)18-17(30-23(19)13-6-5-12(25)9-15(13)26)10-16-14(21(18)28)7-8-24(3,4)31-16/h5-10,25-26,28H,1H2,2-4H3 |
| Smiles | CC(=C)C(=O)C1=C(OC2=CC3=C(C=CC(O3)(C)C)C(=C2C1=O)O)C4=C(C=C(C=C4)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Australis (Plant) Rel Props:Source_db:cmaup_ingredients