(2S,3R,4S,5S,6R)-2-[[(6aS,11aS)-6a,9-dihydroxy-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 118724462
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| Compound Synonyms | CHEMBL3360759 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(6aS,11aS)-6a,9-dihydroxy-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C21H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALOAVZSNXPGUGM-VKPOMUGMSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.034 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.376 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(6aS,11aS)-6a,9-dihydroxy-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 | 434.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7981130129032263 |
| Inchi | InChI=1S/C21H22O10/c22-7-15-16(24)17(25)18(26)20(31-15)29-10-2-3-11-13(6-10)28-8-21(27)12-4-1-9(23)5-14(12)30-19(11)21/h1-6,15-20,22-27H,7-8H2/t15-,16-,17+,18-,19+,20-,21-/m1/s1 |
| Smiles | C1[C@@]2([C@H](C3=C(O1)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC5=C2C=CC(=C5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ducrosia Ismaelis (Plant) Rel Props:Source_db:cmaup_ingredients