10-Benzo[1,3]dioxol-5-yl-6-hydroxy-7H-furo[3',4':6,7]naphtho[1,2-d][1,3]dioxol-9-one
PubChem CID: 5273807
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| Compound Synonyms | SCHEMBL2958006, UGUCEZIVNNWSAY-UHFFFAOYSA-N, 1,3-benzodioxol-5-yl(hydroxy)[?]one, 10-Benzo[1,3]dioxol-5-yl-6-hydroxy-7H-furo[3',4':6,7]naphtho[1,2-d][1,3]dioxol-9-one, Furo[3',4':6,7]naphtho[1,2-d]-1,3-dioxol-9(7H)-one, 10-(1,3-benzodioxol-5-yl)-6-hydroxy- |
|---|---|
| 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 | CC1CCC2CC3CCC4CCCC4C3C(C3CCC4CCCC4C3)C12 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | O=COCcc5ccccccc6)OCO5))))))))ccc6O))cccc6OCO5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Arylnaphthalene lignans |
| Scaffold Graph Node Level | OC1OCC2CC3CCC4OCOC4C3C(C3CCC4OCOC4C3)C21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-(1,3-benzodioxol-5-yl)-6-hydroxy-7H-[2]benzofuro[5,6-g][1,3]benzodioxol-9-one |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H12O7 |
| Scaffold Graph Node Bond Level | O=C1OCc2cc3ccc4c(c3c(-c3ccc5c(c3)OCO5)c21)OCO4 |
| Inchi Key | UGUCEZIVNNWSAY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | justirumalin |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(=O)OC, cO |
| Compound Name | 10-Benzo[1,3]dioxol-5-yl-6-hydroxy-7H-furo[3',4':6,7]naphtho[1,2-d][1,3]dioxol-9-one |
| Exact Mass | 364.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 364.3 |
| 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/C20H12O7/c21-18-10-2-4-13-19(27-8-25-13)16(10)15(17-11(18)6-23-20(17)22)9-1-3-12-14(5-9)26-7-24-12/h1-5,21H,6-8H2 |
| Smiles | C1C2=C(C3=C(C(=C2C(=O)O1)C4=CC5=C(C=C4)OCO5)C6=C(C=C3)OCO6)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Neesii (Plant) Rel Props:Reference:ISBN:9770972795006