Smiranicin
PubChem CID: 11099439
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| Compound Synonyms | smiranicin, 3-[(3R)-3,4-dihydro-2H-furo[2,3-h]chromen-3-yl]-2,6-dimethoxyphenol, 3-((3R)-3,4-dihydro-2H-furo(2,3-h)chromen-3-yl)-2,6-dimethoxyphenol, CHEMBL498724, 477934-70-6 |
|---|---|
| Topological Polar Surface Area | 61.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 430.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(3R)-3,4-dihydro-2H-furo[2,3-h]chromen-3-yl]-2,6-dimethoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C19H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DGWRIGGEKQHRTA-LBPRGKRZSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -4.766 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.494 |
| Compound Name | Smiranicin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 326.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4399576 |
| Inchi | InChI=1S/C19H18O5/c1-21-16-6-4-13(19(22-2)17(16)20)12-9-11-3-5-15-14(7-8-23-15)18(11)24-10-12/h3-8,12,20H,9-10H2,1-2H3/t12-/m0/s1 |
| Smiles | COC1=C(C(=C(C=C1)[C@H]2CC3=C(C4=C(C=C3)OC=C4)OC2)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Smirnowia Iranica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all