(2S)-2-(1,3-benzodioxol-5-yl)-5-hydroxy-8-[5-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dimethoxyphenyl]-7-methoxy-2,3-dihydrochromen-4-one
PubChem CID: 163036754
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCC6CCCC6C5)CC43)C2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COcccO[C@@H]CC=O)c6cc%10)O)))))cccOC))ccc6)ccOC))cccc6O[C@@H]CC6=O)))cccccc6)OCO5))))))))))))O))))))OC |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCC6OCOC6C5)OC43)C2)OC2CCCCC12 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-2-(1,3-benzodioxol-5-yl)-5-hydroxy-8-[5-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dimethoxyphenyl]-7-methoxy-2,3-dihydrochromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H30O12 |
| Scaffold Graph Node Bond Level | O=C1CC(c2cccc(-c3cccc4c3OC(c3ccc5c(c3)OCO5)CC4=O)c2)Oc2ccccc21 |
| Inchi Key | ONKQPAHVZHQPKC-UIOOFZCWSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | anacarduflavanone |
| Esol Class | Poorly soluble |
| Functional Groups | c1cOCO1, cC(C)=O, cO, cOC |
| Compound Name | (2S)-2-(1,3-benzodioxol-5-yl)-5-hydroxy-8-[5-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dimethoxyphenyl]-7-methoxy-2,3-dihydrochromen-4-one |
| Exact Mass | 642.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 642.6 |
| 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/C35H30O12/c1-40-18-10-20(36)32-21(37)12-26(46-29(32)11-18)17-7-19(34(43-4)30(9-17)42-3)31-28(41-2)14-23(39)33-22(38)13-25(47-35(31)33)16-5-6-24-27(8-16)45-15-44-24/h5-11,14,25-26,36,39H,12-13,15H2,1-4H3/t25-,26-/m0/s1 |
| Smiles | COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC(=C(C(=C3)OC)OC)C4=C(C=C(C5=C4O[C@@H](CC5=O)C6=CC7=C(C=C6)OCO7)O)OC)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:9780387706375; ISBN:9788185042145