(2S,3R,4S,5S,6R)-2-[(6a-hydroxy-9-methoxy-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 11972397
Connections displayed (default: 10).
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| Topological Polar Surface Area | 147.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(6a-hydroxy-9-methoxy-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C22H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XGOMWYMWTMHUAG-VYXKXMGRSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.698 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.163 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(6a-hydroxy-9-methoxy-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 448.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0180288000000006 |
| Inchi | InChI=1S/C22H24O10/c1-28-10-3-5-13-15(6-10)31-20-12-4-2-11(7-14(12)29-9-22(13,20)27)30-21-19(26)18(25)17(24)16(8-23)32-21/h2-7,16-21,23-27H,8-9H2,1H3/t16-,17-,18+,19-,20?,21-,22?/m1/s1 |
| Smiles | COC1=CC2=C(C=C1)C3(COC4=C(C3O2)C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Pallidiflora (Plant) Rel Props:Source_db:cmaup_ingredients