2-Cinnamoyl-1-galloylglucose
PubChem CID: 5315898
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| Compound Synonyms | 2-Cinnamoyl-1-galloylglucose, 56994-83-3, 1-O-Galloyl-2-O-cinnamoyl-glucose, beta-D-Glucopyranose, 2-[(2E)-3-phenyl-2-propenoate] 1-(3,4,5-trihydroxybenzoate), 791836-69-6, DTXSID101136867, HY-N7963, AKOS040759417, FS-8217, [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl] 3,4,5-trihydroxybenzoate, CS-0138892, , cent-D-glucopyranose 2-(3-phenyl-2-propenoate) 1-(3,4,5-trihydroxybenzoate), I(2)-D-Glucopyranose, 2-[(2E)-3-phenyl-2-propenoate] 1-(3,4,5-trihydroxybenzoate) |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl] 3,4,5-trihydroxybenzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Is Pains | True |
| Molecular Formula | C22H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FISMJUPMCGKNNX-PCGJYRBUSA-N |
| Fcsp3 | 0.2727272727272727 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 2-Cinnamoyl-1-galloylglucose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.116 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 462.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 462.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.22921430909091 |
| Inchi | InChI=1S/C22H22O11/c23-10-15-18(28)19(29)20(32-16(26)7-6-11-4-2-1-3-5-11)22(31-15)33-21(30)12-8-13(24)17(27)14(25)9-12/h1-9,15,18-20,22-25,27-29H,10H2/b7-6+/t15-,18-,19+,20-,22+/m1/s1 |
| Smiles | C1=CC=C(C=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)CO)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aizopsis Selskiana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Albizia Myriophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Amphorogyne Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Anaphalis Lactea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Anchusa Azurea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Balanophora Laxiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Benincasa Hispida (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Carduus Tenuiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Caulerpa Peltata (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Chaiturus Marrubiastrum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Dalbergia Lanceolaria (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Degenia Velebitica (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Delphinium Nuttallianum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Delphinium Virgatum (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Dillenia Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Dipsacus Azureus (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Erythrophleum Ivorense (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Gleichenia Quadripartita (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Grangea Maderaspatana (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Helichrysum Chionosphaerum (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Jacquemontia Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Leptocereus Quadricostatus (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Lespedeza Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Lindera Umbellata (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 Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients - 35. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 36. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients - 37. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients - 38. Outgoing r'ship
FOUND_INto/from Rhododendron Dahuricum (Plant) Rel Props:Source_db:cmaup_ingredients - 39. Outgoing r'ship
FOUND_INto/from Rosa Pomifera (Plant) Rel Props:Source_db:cmaup_ingredients - 40. Outgoing r'ship
FOUND_INto/from Salvia Greggii (Plant) Rel Props:Source_db:cmaup_ingredients - 41. Outgoing r'ship
FOUND_INto/from Senecio Behnii (Plant) Rel Props:Source_db:cmaup_ingredients - 42. Outgoing r'ship
FOUND_INto/from Senecio Praecox (Plant) Rel Props:Source_db:cmaup_ingredients - 43. Outgoing r'ship
FOUND_INto/from Tagetes Filifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 44. Outgoing r'ship
FOUND_INto/from Tanacetum Coccineum (Plant) Rel Props:Source_db:cmaup_ingredients - 45. Outgoing r'ship
FOUND_INto/from Verbascum Thapsiforme (Plant) Rel Props:Source_db:cmaup_ingredients