8-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID: 3512640
Connections displayed (default: 10).
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| Topological Polar Surface Area | 203.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | 4.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Biflavonoids and polyflavonoids |
| Molecular Formula | C31H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJWXCPDVDRIBKP-UHFFFAOYSA-N |
| Fcsp3 | 0.1612903225806451 |
| Logs | -4.218 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.27 |
| Compound Name | 8-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 588.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -6.138953455813956 |
| Inchi | InChI=1S/C31H24O12/c1-41-20-7-4-13(8-16(20)34)30-28(40)27(39)24-19(37)11-18(36)23(31(24)43-30)25-26(38)22-17(35)9-15(33)10-21(22)42-29(25)12-2-5-14(32)6-3-12/h2-11,25,28-30,32-37,40H,1H3 |
| Smiles | COC1=C(C=C(C=C1)C2C(C(=O)C3=C(C=C(C(=C3O2)C4C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Biflavonoids and polyflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Kola (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Orixa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients