10-(1,3-benzodioxol-5-yl)-9-hydroxy-9H-[2]benzofuro[6,5-g][1,3]benzodioxol-7-one
PubChem CID: 101041139
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| 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 | CC1CCC2C1CC1CCC3CCCC3C1C2C1CCC2CCCC2C1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | O=COCcc5ccccccc6c%10cccccc6)OCO5))))))))))OCO5)))))))))))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Arylnaphthalene lignans |
| Scaffold Graph Node Level | OC1OCC2C1CC1CCC3OCOC3C1C2C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-(1,3-benzodioxol-5-yl)-9-hydroxy-9H-[2]benzofuro[6,5-g][1,3]benzodioxol-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H12O7 |
| Scaffold Graph Node Bond Level | O=C1OCc2c1cc1ccc3c(c1c2-c1ccc2c(c1)OCO2)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RXFWNFQXBZITHO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.15 |
| Logs | -5.026 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.543 |
| Synonyms | jusmicranthin |
| Esol Class | Moderately soluble |
| Functional Groups | O=C1ccC(O)O1, c1cOCO1 |
| Compound Name | 10-(1,3-benzodioxol-5-yl)-9-hydroxy-9H-[2]benzofuro[6,5-g][1,3]benzodioxol-7-one |
| Prediction Hob Swissadme | 0.0 |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.550234318518519 |
| Inchi | InChI=1S/C20H12O7/c21-19-11-5-9-2-4-13-18(26-8-24-13)16(9)15(17(11)20(22)27-19)10-1-3-12-14(6-10)25-7-23-12/h1-6,20,22H,7-8H2 |
| Smiles | C1OC2=C(O1)C=C(C=C2)C3=C4C(=CC5=C3C(OC5=O)O)C=CC6=C4OCO6 |
| Nring | 6.0 |
| 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 Hypoestes Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Justicia Neesii (Plant) Rel Props:Reference:ISBN:9770972795006