1,3-benzodioxol-5-yl-[(3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)oxolan-3-yl]methanone
PubChem CID: 10523159
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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 | True |
| Scaffold Graph Level | CC(C1CCC2CCCC2C1)C1CCC(C2CCC3CCCC3C2)C1 |
| Np Classifier Class | Furanoid lignans |
| Deep Smiles | OC[C@@H][C@H]OC[C@@H]5C=O)cccccc6)OCO5))))))))))))cccccc6)OCO5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | OC(C1COC(C2CCC3OCOC3C2)C1)C1CCC2OCOC2C1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 1,3-benzodioxol-5-yl-[(3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)oxolan-3-yl]methanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O7 |
| Scaffold Graph Node Bond Level | O=C(c1ccc2c(c1)OCO2)C1COC(c2ccc3c(c2)OCO3)C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RZIWMSJDPYUACC-PJSUUKDQSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.35 |
| Logs | -4.731 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.51 |
| Synonyms | (+)-episesaminone |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c1cOCO1, cC(C)=O |
| Compound Name | 1,3-benzodioxol-5-yl-[(3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)oxolan-3-yl]methanone |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.41700228888889 |
| Inchi | InChI=1S/C20H18O7/c21-7-13-14(19(22)11-1-3-15-17(5-11)26-9-24-15)8-23-20(13)12-2-4-16-18(6-12)27-10-25-16/h1-6,13-14,20-21H,7-10H2/t13-,14-,20+/m0/s1 |
| Smiles | C1[C@@H]([C@@H]([C@H](O1)C2=CC3=C(C=C2)OCO3)CO)C(=O)C4=CC5=C(C=C4)OCO5 |
| 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 Dioscorea Spongiosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all