5,7-dihydroxy-2-propan-2-yl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
PubChem CID: 5317687
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL465160 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 591.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5,7-dihydroxy-2-propan-2-yl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C18H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NSNHBTNFVNVELM-PWUYNPNPSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.355 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.024 |
| Compound Name | 5,7-dihydroxy-2-propan-2-yl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 382.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8268370740740751 |
| Inchi | InChI=1S/C18H22O9/c1-6(2)9-3-7(20)12-10(26-9)4-8(21)13(15(12)23)18-17(25)16(24)14(22)11(5-19)27-18/h3-4,6,11,14,16-19,21-25H,5H2,1-2H3/t11-,14-,16+,17-,18+/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)O)O |
| Nring | 3.0 |
| 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: