7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxychromen-4-one
PubChem CID: 101450424
Connections displayed (default: 10).
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| Topological Polar Surface Area | 205.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C21H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MNBSBRMQJLTPNQ-MBEZSMKLSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.353 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.054 |
| Compound Name | 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 486.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9542882588235305 |
| Inchi | InChI=1S/C21H26O13/c1-7-14(25)16(27)18(29)20(31-7)34-19-17(28)15(26)12(6-22)33-21(19)32-8-4-10(24)13-9(23)2-3-30-11(13)5-8/h2-5,7,12,14-22,24-29H,6H2,1H3/t7-,12+,14-,15+,16+,17-,18+,19+,20-,21+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C=COC4=C3)O)CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Drynaria Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients