Justicidin H
PubChem CID: 60194680
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| Compound Synonyms | Justicidin H, 6'-Hydroxyjusticidin B, UNII-TE3TZ0U12Z, TE3TZ0U12Z, 145726-39-2, DTXSID80163147, Naphtho(2,3-c)furan-1(3H)-one, 9-(6-hydroxy-1,3-benzodioxol-5-yl)-6,7-dimethoxy-, 4-(6-hydroxy-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1H-benzo(f)(2)benzofuran-3-one, 4-(6-hydroxy-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one, DTXCID8085638, SCHEMBL25547331, Q27289920 |
|---|---|
| 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 | CC1CCC2CC3CCCCC3C(C3CCC4CCCC4C3)C12 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | COcccccc6OC))))cccc6cccOCOc5cc9O)))))))))))C=O)OC5 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Arylnaphthalene lignans |
| Scaffold Graph Node Level | OC1OCC2CC3CCCCC3C(C3CCC4OCOC4C3)C21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 597.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(6-hydroxy-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one |
| 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=C1OCc2cc3ccccc3c(-c3ccc4c(c3)OCO4)c21 |
| Inchi Key | NXDFXQJRGLAEKK-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | justicidin h |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(=O)OC, cO, cOC |
| Compound Name | Justicidin H |
| 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 |
| Inchi | InChI=1S/C21H16O7/c1-24-15-4-10-3-11-8-26-21(23)19(11)20(12(10)5-16(15)25-2)13-6-17-18(7-14(13)22)28-9-27-17/h3-7,22H,8-9H2,1-2H3 |
| Smiles | COC1=CC2=CC3=C(C(=C2C=C1OC)C4=CC5=C(C=C4O)OCO5)C(=O)OC3 |
| 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 Procumbens (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461