[(2S,3R,4S,5S,6R)-2-(5,7-dihydroxy-4-oxo-2-propan-2-ylchromen-8-yl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 5317462
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL517770 |
|---|---|
| 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-8-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 | JKEOJCMGMCPEDZ-NXXNEFFFSA-N |
| Fcsp3 | 0.36 |
| Logs | -3.875 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.479 |
| Compound Name | [(2S,3R,4S,5S,6R)-2-(5,7-dihydroxy-4-oxo-2-propan-2-ylchromen-8-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)15-6-12(29)17-10(27)5-11(28)18(22(17)36-15)23-24(21(34)20(33)16(7-26)37-23)38-25(35)9-3-13(30)19(32)14(31)4-9/h3-6,8,16,20-21,23-24,26-28,30-34H,7H2,1-2H3/t16-,20-,21+,23+,24-/m1/s1 |
| Smiles | CC(C)C1=CC(=O)C2=C(O1)C(=C(C=C2O)O)[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 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Argyranthemum Frutescens (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Baeckea Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Capsicum Frutescens (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Corydalis Ambigua (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Frutescens (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Ichnocarpus Frutescens (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Iva Frutescens (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Oreocnide Frutescens (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Potentilla Ambigua (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Scaevola Frutescens (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Sutherlandia Frutescens (Plant) Rel Props:Reference: