methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylate
PubChem CID: 46224884
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| Compound Synonyms | CHEMBL589882 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Is Pains | False |
| Molecular Formula | C23H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DLJLFDXOGYMFKB-KHYDEXNFSA-N |
| Fcsp3 | 0.3043478260869565 |
| Rotatable Bond Count | 6.0 |
| Compound Name | methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.121 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 458.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 458.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.13638567878788 |
| Inchi | InChI=1S/C23H22O10/c1-29-16-8-12-13(24)9-14(11-6-4-3-5-7-11)31-15(12)10-17(16)32-23-20(27)18(25)19(26)21(33-23)22(28)30-2/h3-10,18-21,23,25-27H,1-2H3/t18-,19-,20+,21-,23+/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)C(=O)C=C(O2)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)OC)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oroxylum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients