2-methyl-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-5-carboxylic acid
PubChem CID: 5315687
Connections displayed (default: 10).
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| Topological Polar Surface Area | 163.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-methyl-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C17H18O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YXPDWQIPHUQHKB-OQAPJDJNSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -1.775 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.254 |
| Compound Name | 2-methyl-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 382.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.949614674074075 |
| Inchi | InChI=1S/C17H18O10/c1-6-2-9(19)12-8(16(23)24)3-7(4-10(12)25-6)26-17-15(22)14(21)13(20)11(5-18)27-17/h2-4,11,13-15,17-18,20-22H,5H2,1H3,(H,23,24)/t11-,13-,14+,15-,17-/m1/s1 |
| Smiles | CC1=CC(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aizopsis Selskiana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Albizia Myriophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Amphorogyne Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Anaphalis Lactea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Anchusa Azurea (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Balanophora Laxiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Benincasa Hispida (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Carduus Tenuiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Caulerpa Peltata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Chaiturus Marrubiastrum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Dalbergia Lanceolaria (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Degenia Velebitica (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Delphinium Nuttallianum (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Delphinium Virgatum (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Dillenia Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Dipsacus Azureus (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Erythrophleum Ivorense (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Gleichenia Quadripartita (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Grangea Maderaspatana (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Helichrysum Chionosphaerum (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Jacquemontia Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Leptocereus Quadricostatus (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Lespedeza Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Lupinus Corymbosus (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Mandragora Autumnalis (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Metrodorea Nigra (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Nepeta Granatensis (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Onobrychis Arenaria (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Petunia Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Photinia Serratifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Pinalia Stricta (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
FOUND_INto/from Quercus Rubra (Plant) Rel Props:Source_db:cmaup_ingredients - 34. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 35. Outgoing r'ship
FOUND_INto/from Rhododendron Dahuricum (Plant) Rel Props:Source_db:cmaup_ingredients - 36. Outgoing r'ship
FOUND_INto/from Rosa Pomifera (Plant) Rel Props:Source_db:cmaup_ingredients - 37. Outgoing r'ship
FOUND_INto/from Salvia Greggii (Plant) Rel Props:Source_db:cmaup_ingredients - 38. Outgoing r'ship
FOUND_INto/from Senecio Behnii (Plant) Rel Props:Source_db:cmaup_ingredients - 39. Outgoing r'ship
FOUND_INto/from Senecio Praecox (Plant) Rel Props:Source_db:cmaup_ingredients - 40. Outgoing r'ship
FOUND_INto/from Tagetes Filifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 41. Outgoing r'ship
FOUND_INto/from Tanacetum Coccineum (Plant) Rel Props:Source_db:cmaup_ingredients - 42. Outgoing r'ship
FOUND_INto/from Verbascum Thapsiforme (Plant) Rel Props:Source_db:cmaup_ingredients