(2S)-8-[2,3-dihydroxy-5-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID: 101326873
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | Occcccc6)O[C@@H]CC6=O)))cccO)ccc6)ccO)cccc6O[C@@H]CC6=O)))cccO)ccc6)O))O))))))))))))))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 964.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-8-[2,3-dihydroxy-5-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H22O11 |
| Scaffold Graph Node Bond Level | O=C1CC(c2cccc(-c3cccc4c3OC(c3ccccc3)CC4=O)c2)Oc2ccccc21 |
| Inchi Key | IDDFUPQGTOMEGV-DQEYMECFSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | galluflavanone |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | (2S)-8-[2,3-dihydroxy-5-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one |
| Exact Mass | 558.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 558.5 |
| 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/C30H22O11/c31-14-1-2-15-19(33)10-24(40-26(15)9-14)12-5-17(28(38)21(35)6-12)27-18(32)4-3-16-20(34)11-25(41-30(16)27)13-7-22(36)29(39)23(37)8-13/h1-9,24-25,31-32,35-39H,10-11H2/t24-,25-/m0/s1 |
| Smiles | C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C(=C3)O)O)C4=C(C=CC5=C4O[C@@H](CC5=O)C6=CC(=C(C(=C6)O)O)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 Semecarpus Anacardium (Plant) Rel Props:Reference:ISBN:9788172360818