Robustin methyl ether
PubChem CID: 44260106
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| Compound Synonyms | Robustin methyl ether, 7-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-2,2-dimethylpyrano(3,2-g)chromen-8-one, 7-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one, LMPK12160029, 22044-62-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCCC3CC2CC1C1CCC2CCCC2C1 |
| Np Classifier Class | Pyranocoumarins |
| Deep Smiles | COcccccccc6)OCO5))))))))c=O)occ6cOC))ccc6)OCC=C6))C)C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2CC3OCCCC3CC2CC1C1CCC2OCOC2C1 |
| Classyfire Subclass | Isoflav-3-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H20O7 |
| Scaffold Graph Node Bond Level | O=c1oc2cc3c(cc2cc1-c1ccc2c(c1)OCO2)C=CCO3 |
| Inchi Key | OJMVWQKOYQXIJO-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | robustin methyl ether |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cC=CC, cOC, coc |
| Compound Name | Robustin methyl ether |
| Exact Mass | 408.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 408.4 |
| 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/C23H20O7/c1-23(2)8-7-13-15(30-23)10-17-19(20(13)25-3)21(26-4)18(22(24)29-17)12-5-6-14-16(9-12)28-11-27-14/h5-10H,11H2,1-4H3 |
| Smiles | CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=C(C(=O)O3)C4=CC5=C(C=C4)OCO5)OC)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Derris Robusta (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114