Robustin
PubChem CID: 54708253
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Robustin, 7-(1,3-benzodioxol-5-yl)-6-hydroxy-5-methoxy-2,2-dimethylpyrano(3,2-g)chromen-8-one, 7-(1,3-benzodioxol-5-yl)-6-hydroxy-5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one, LMPK12160028, 22044-61-7 |
|---|---|
| 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 | CC1CC2CC3CCCCC3CC2CC1C1CCC2CCCC2C1 |
| Np Classifier Class | Pyranocoumarins |
| Deep Smiles | COccC=CCOc6ccc%10cO)cc=O)o6))cccccc6)OCO5)))))))))))))))C)C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2CC3OCCCC3CC2CC1C1CCC2OCOC2C1 |
| Classyfire Subclass | Hydroxyisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(1,3-benzodioxol-5-yl)-6-hydroxy-5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H18O7 |
| Scaffold Graph Node Bond Level | O=c1oc2cc3c(cc2cc1-c1ccc2c(c1)OCO2)C=CCO3 |
| Inchi Key | LCSCNPZJBMHOJH-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | robustin |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Robustin |
| Exact Mass | 394.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 394.4 |
| 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/C22H18O7/c1-22(2)7-6-12-14(29-22)9-16-18(20(12)25-3)19(23)17(21(24)28-16)11-4-5-13-15(8-11)27-10-26-13/h4-9,23H,10H2,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=C(C(=O)O3)C4=CC5=C(C=C4)OCO5)O)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:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Toddalia Asiatica (Plant) Rel Props:Reference:ISBN:9788172360818