[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate
PubChem CID: 145956844
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| Compound Synonyms | CHEMBL4164304, BDBM50280379 |
|---|---|
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C25H24O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KMAFFZVKRZJNBK-POJMUHDXSA-N |
| Fcsp3 | 0.32 |
| Logs | -4.655 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.209 |
| Compound Name | [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.117 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.117 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 548.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.756098343589745 |
| Inchi | InChI=1S/C25H24O14/c1-8-21(36-9(2)26)20(34)24(37-10(3)27)25(35-8)39-23-19(33)17-13(29)6-12(28)7-16(17)38-22(23)11-4-14(30)18(32)15(31)5-11/h4-8,20-21,24-25,28-32,34H,1-3H3/t8-,20+,21-,24+,25-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C)O)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myrsine Africana (Plant) Rel Props:Source_db:cmaup_ingredients