Dihydrosesamin
PubChem CID: 10871980
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| Compound Synonyms | dihydrosesamin, [(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methanol, 83708-70-7, ((2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl)methanol, CHEMBL1079706, AKOS032949033 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC(CC3CCC(C4CCC5CCCC5C4)C3)CC2C1 |
| Np Classifier Class | Furanoid lignans |
| Deep Smiles | OC[C@H][C@H]CO[C@@H]5cccccc6)OCO5)))))))))))Ccccccc6)OCO5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | C1OC2CCC(CC3COC(C4CCC5OCOC5C4)C3)CC2O1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methanol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O6 |
| Scaffold Graph Node Bond Level | c1cc2c(cc1CC1COC(c3ccc4c(c3)OCO4)C1)OCO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JOCPSXXUQJXDBI-AUSJPIAWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | -5.215 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.01 |
| Synonyms | dihydrosesamin |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c1cOCO1 |
| Compound Name | Dihydrosesamin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| 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 | -3.8847572615384625 |
| Inchi | InChI=1S/C20H20O6/c21-8-15-14(5-12-1-3-16-18(6-12)25-10-23-16)9-22-20(15)13-2-4-17-19(7-13)26-11-24-17/h1-4,6-7,14-15,20-21H,5,8-11H2/t14-,15-,20+/m0/s1 |
| Smiles | C1[C@@H]([C@@H]([C@H](O1)C2=CC3=C(C=C2)OCO3)CO)CC4=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 Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Daphne Oleoides (Plant) Rel Props:Reference:ISBN:9788172362300 - 3. Outgoing r'ship
FOUND_INto/from Hypericum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all