5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 11733914
Connections displayed (default: 10).
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| Topological Polar Surface Area | 205.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C23H24O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZGIYMZQURBDHT-ZZZLWRASSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.438 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.404 |
| Compound Name | 5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.122 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 508.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9755672888888895 |
| Inchi | InChI=1S/C23H24O13/c1-32-10-4-3-8(5-9(10)25)21-22(33-2)18(29)14-11(34-21)6-12(15(26)17(14)28)35-23-20(31)19(30)16(27)13(7-24)36-23/h3-6,13,16,19-20,23-28,30-31H,7H2,1-2H3/t13-,16-,19+,20-,23-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)OC)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polypodiodes Formosana (Plant) Rel Props:Source_db:cmaup_ingredients