Hyosgerin
PubChem CID: 11546423
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| Compound Synonyms | Hyosgerin, [(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-methoxy-9-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-3-yl]methyl acetate, ((2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-methoxy-9-oxo-2,3-dihydropyrano(3,2-h)(1,4)benzodioxin-3-yl)methyl acetate, 897929-32-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCC3CCC(C4CCCCC4)CC3C2C1 |
| Np Classifier Class | Coumarinolignans |
| Deep Smiles | COcccccc6O))))[C@H]OccO[C@@H]6COC=O)C))))))cOC))ccc6oc=O)cc6 |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Coumarinolignans |
| Scaffold Graph Node Level | OC1CCC2CCC3OCC(C4CCCCC4)OC3C2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-methoxy-9-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-3-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H20O9 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc3c(c2o1)OC(c1ccccc1)CO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OPHOIUCADFRJAM-IEBWSBKVSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.519 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.242 |
| Synonyms | hyosgerin |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O, c=O, cO, cOC, coc |
| Compound Name | Hyosgerin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 428.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 428.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.118272083870969 |
| Inchi | InChI=1S/C22H20O9/c1-11(23)28-10-17-19(12-4-6-14(24)15(8-12)26-2)31-22-20-13(5-7-18(25)30-20)9-16(27-3)21(22)29-17/h4-9,17,19,24H,10H2,1-3H3/t17-,19-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H](OC2=C3C(=CC(=C2O1)OC)C=CC(=O)O3)C4=CC(=C(C=C4)O)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins, Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all