(2S)-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-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: 102275257
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)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)))cccOC))ccc6)OC)))O)))))))))O))))))OC |
| Heavy Atom Count | 49.0 |
| 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 | 1120.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-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 | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H34O13 |
| Scaffold Graph Node Bond Level | O=C1CC(c2cccc(-c3cccc4c3OC(c3ccccc3)CC4=O)c2)Oc2ccccc21 |
| Inchi Key | OJXPWYGYJZANPU-DQEYMECFSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | nallaflavanone, nallaflavone |
| Esol Class | Poorly soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | (2S)-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-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 | 674.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 674.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 674.6 |
| 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/C36H34O13/c1-42-18-11-20(37)32-21(38)13-24(48-27(32)12-18)16-7-19(35(47-6)30(10-16)46-5)31-26(43-2)15-23(40)33-22(39)14-25(49-36(31)33)17-8-28(44-3)34(41)29(9-17)45-4/h7-12,15,24-25,37,40-41H,13-14H2,1-6H3/t24-,25-/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=CC(=C(C(=C6)OC)O)OC)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:9788185042138