(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(2-hydroxyphenyl)-8-methoxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid
PubChem CID: 118727142
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| Compound Synonyms | CHEMBL3397952 |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(2-hydroxyphenyl)-8-methoxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C22H22O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZKDEUIGORKVDU-ZVYHSEPTSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -4.284 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.198 |
| Compound Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(2-hydroxyphenyl)-8-methoxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 478.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2412936705882367 |
| Inchi | InChI=1S/C22H22O12/c1-31-18-13(33-22-17(28)15(26)16(27)20(34-22)21(29)30)7-11(25)14-10(24)6-12(32-19(14)18)8-4-2-3-5-9(8)23/h2-5,7,12,15-17,20,22-23,25-28H,6H2,1H3,(H,29,30)/t12-,15-,16-,17+,20-,22+/m0/s1 |
| Smiles | COC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=CC=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Indica (Plant) Rel Props:Source_db:cmaup_ingredients