Justisolin
PubChem CID: 9799500
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| Compound Synonyms | Justisolin, SCHEMBL10752159, 2-Hydroxy-3',4':4,5-bis(methylenedioxy)-7,9':7',9-diepoxylignan, 6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-ol, 2-(2-Hydroxy-3,4-methylenedioxyphenyl)-6-(3,4-methylenedioxyphenyl)-3,7-dioxabicyclo[3.3.0]octane |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2C1 |
| Np Classifier Class | Furofuranoid lignans |
| Deep Smiles | OcccOCOc5cc9COCCC5COC5cccccc6)OCO5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Furanoid lignans |
| Description | Found in sesame seed and oxidised sesame oil |
| Scaffold Graph Node Level | C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-ol |
| Prediction Hob | 1.0 |
| Class | Furanoid lignans |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.3 |
| Superclass | Lignans, neolignans and related compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O7 |
| Scaffold Graph Node Bond Level | c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KQRXQIPRDKVZPW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 2-(2-Hydroxy-3,4-methylenedioxyphenyl)-6-(3,4-methylenedioxyphenyl)-3,7-dioxabicyclo[3.3.0]octane, 2-Hydroxy-3',4':4,5-bis(methylenedioxy)-7,9':7',9-diepoxylignan, Justisolin, Sesaminol, justisolin |
| Esol Class | Soluble |
| Functional Groups | COC, c1cOCO1, cO |
| Compound Name | Justisolin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 370.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.7947022888888897 |
| Inchi | InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2 |
| Smiles | C1C2C(COC2C3=CC4=C(C=C3O)OCO4)C(O1)C5=CC6=C(C=C5)OCO6 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Furanoid lignans |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Japonica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172361792; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Justicia Procumbens (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients