9-(3,4-dimethoxyphenyl)-5-hydroxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
PubChem CID: 332529
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| Compound Synonyms | Chinensinaphthol, 53965-06-3, 9-(3,4-dimethoxyphenyl)-5-hydroxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one, LIGNAN DERIV, CHEMBL495476, SCHEMBL4096679, DTXSID90318383, NSC329490, NSC-329490, 5-(3,4-Dimethoxy-phenyl)-9-hydroxy-8H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, 9-(3,4-dimethoxyphenyl)-5-hydroxy-6H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one, Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(8H)-one, 5-(3,4-dimethoxyphenyl)-9-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 | CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | COcccccc6OC)))))ccC=O)OCc5ccc9ccOCOc5c9)))))))))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Arylnaphthalene lignans |
| Scaffold Graph Node Level | OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 597.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-(3,4-dimethoxyphenyl)-5-hydroxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H16O7 |
| Scaffold Graph Node Bond Level | O=C1OCc2cc3cc4c(cc3c(-c3ccccc3)c21)OCO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYUVOQCJYNAWNV-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1904761904761904 |
| Logs | -4.811 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.833 |
| Synonyms | chinensinaphthol |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(=O)OC, cO, cOC |
| Compound Name | 9-(3,4-dimethoxyphenyl)-5-hydroxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 380.3 |
| 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 |
| Esol | -4.703639542857144 |
| Inchi | InChI=1S/C21H16O7/c1-24-14-4-3-10(5-15(14)25-2)18-11-6-16-17(28-9-27-16)7-12(11)20(22)13-8-26-21(23)19(13)18/h3-7,22H,8-9H2,1-2H3 |
| Smiles | COC1=C(C=C(C=C1)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)O)COC3=O)OC |
| Nring | 5.0 |
| 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 Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Justicia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Polygala Arvensis (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Polygala Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all