[(2S,3R,4S,5S,6R)-2-(5,7-dihydroxy-4-oxo-2-propan-2-ylchromen-6-yl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 5317461
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| Compound Synonyms | CHEMBL465541 |
|---|---|
| Topological Polar Surface Area | 224.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 896.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-2-(5,7-dihydroxy-4-oxo-2-propan-2-ylchromen-6-yl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C25H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SKFNXFFWGBHKGW-DONDVOMOSA-N |
| Fcsp3 | 0.36 |
| Logs | -3.568 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.395 |
| Compound Name | [(2S,3R,4S,5S,6R)-2-(5,7-dihydroxy-4-oxo-2-propan-2-ylchromen-6-yl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 534.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3464929473684233 |
| Inchi | InChI=1S/C25H26O13/c1-8(2)14-5-10(27)17-15(36-14)6-11(28)18(21(17)33)23-24(22(34)20(32)16(7-26)37-23)38-25(35)9-3-12(29)19(31)13(30)4-9/h3-6,8,16,20,22-24,26,28-34H,7H2,1-2H3/t16-,20-,22+,23+,24-/m1/s1 |
| Smiles | CC(C)C1=CC(=O)C2=C(O1)C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baeckea Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all