methyl (2S,3S,4S,5R,6S)-6-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID: 118727143
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| Compound Synonyms | CHEMBL3397953 |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 763.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (2S,3S,4S,5R,6S)-6-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C22H20O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJRFPRYGQKEZIP-NTKSAMNMSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.051 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.08 |
| Compound Name | methyl (2S,3S,4S,5R,6S)-6-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 460.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.132712078787879 |
| Inchi | InChI=1S/C22H20O11/c1-30-21(29)20-16(27)15(26)17(28)22(33-20)32-18-12(25)7-10(23)14-11(24)8-13(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22-23,25-28H,1H3/t15-,16-,17+,20-,22+/m0/s1 |
| Smiles | COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4)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