Rhusflavone
PubChem CID: 12114300
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| Compound Synonyms | Rhusflavone, 53060-72-3, (2S)-6-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one, DTXSID201346726, Rhusflavanone, >=95% (LC/MS-ELSD), NS00097290, (2S,2'S)-2,2',3,3'-Tetrahydro-5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-6,8'-bi(4H-1-benzopyran)-4,4'-dione, (2S,2'S)-5,5',7,7'-Tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-[6,8'-bichromane]-4,4'-dione |
|---|---|
| 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)CC2CCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)CC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | Occcccc6))[C@@H]CC=O)ccO6)cccc6O))ccO)cccc6O[C@@H]CC6=O)))cccccc6))O)))))))))O))))))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)CC12 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 927.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-6-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H22O10 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccc(-c3cccc4c3OC(c3ccccc3)CC4=O)cc21 |
| Inchi Key | YBDIZQWDBBOOFB-GOTSBHOMSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | biapigenin, rhusflavanone |
| Esol Class | Poorly soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | Rhusflavone |
| Exact Mass | 542.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 542.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-9,12,22-23,31-34,37-38H,10-11H2/t22-,23-/m0/s1 |
| Smiles | C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)C3=C4C(=C(C=C3O)O)C(=O)C[C@H](O4)C5=CC=C(C=C5)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 Rhus Succedanea (Plant) Rel Props:Reference:ISBN:9788185042084