8-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID: 90472563
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| Compound Synonyms | CHEMBL4435808 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCC2C(C)CC(C3CCCCC3)CC21 |
| Np Classifier Class | Flavanones, Flavones |
| Deep Smiles | Occcccc6))[C@@H]CC=O)ccO6)cccc6O)))O))ccO)cccc6occc6=O)))cccccc6))O)))))))))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCC2C(O)CC(C3CCCCC3)OC21 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 983.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 8-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H20O10 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2c1cccc2-c1cccc2c(=O)cc(-c3ccccc3)oc12 |
| Inchi Key | NGFXXUPZBREFSL-DEOSSOPVSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | mesuaferrone b |
| Esol Class | Poorly soluble |
| Functional Groups | c=O, cC(C)=O, cO, cOC, coc |
| Compound Name | 8-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Exact Mass | 540.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 540.5 |
| 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/C30H20O10/c31-15-5-1-13(2-6-15)23-11-21(37)25-17(33)9-19(35)27(29(25)39-23)28-20(36)10-18(34)26-22(38)12-24(40-30(26)28)14-3-7-16(32)8-4-14/h1-11,24,31-36H,12H2/t24-/m0/s1 |
| Smiles | C1[C@H](OC2=C(C(=CC(=C2C1=O)O)O)C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)C6=CC=C(C=C6)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 Mesua Ferrea (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788171360536; ISBN:9788172362461; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Rhus Succedanea (Plant) Rel Props:Reference:ISBN:9788185042084