2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]chromen-4-one
PubChem CID: 162953821
Connections displayed (default: 10).
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| Topological Polar Surface Area | 245.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 945.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C25H26O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MVHALVOPEFFIGX-TXTQKXOESA-N |
| Fcsp3 | 0.4 |
| Logs | -4.707 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.228 |
| Compound Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.127 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 566.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1274016000000024 |
| Inchi | InChI=1S/C25H26O15/c26-10-2-1-8(3-11(10)27)22-23(40-25-21(35)18(32)14(30)7-37-25)19(33)16-12(28)4-9(5-15(16)39-22)38-24-20(34)17(31)13(29)6-36-24/h1-5,13-14,17-18,20-21,24-32,34-35H,6-7H2/t13-,14-,17-,18-,20+,21+,24+,25+/m1/s1 |
| Smiles | C1[C@H]([C@H]([C@@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@H]([C@@H]([C@@H](CO4)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Leucophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bauhinia Championii (Plant) Rel Props:Source_db:cmaup_ingredients