5-Hydroxy-7-methoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one
PubChem CID: 7330527
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| Compound Synonyms | Robustigenin, 5-hydroxy-7-methoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one, 5-Hydroxy-7,2',4',5'-tetramethoxyisoflavone, LMPK12050331, 5-hydroxy-7-methoxy-3-(2,4,5-trimethoxyphenyl)-4H-chromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccO)ccc6)occc6=O))cccOC))ccc6OC))))OC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 534.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-7-methoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18O7 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Inchi Key | KCWRISNCTMEKEV-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | robustigenin, robustigenin (5-hydroxy-7,2`,4',5'-tetramethoxyisoflavone) |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 5-Hydroxy-7-methoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one |
| Exact Mass | 358.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 358.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H18O7/c1-22-10-5-13(20)18-17(6-10)26-9-12(19(18)21)11-7-15(24-3)16(25-4)8-14(11)23-2/h5-9,20H,1-4H3 |
| Smiles | COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC(=C(C=C3OC)OC)OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Derris Robusta (Plant) Rel Props:Reference:ISBN:9788185042114