(3R,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid
PubChem CID: 124136972
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL18317148, DTXSID601319036, AKOS030228649, (3R,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,5R)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3,5-trihydroxycyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C16H18O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYFFKZTYYAFCTR-LGTQLRDQSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.473 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.733 |
| Compound Name | (3R,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 354.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.6197282 |
| Inchi | InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/t11-,12-,14?,16?/m1/s1 |
| Smiles | C1[C@H](C([C@@H](CC1(C(=O)O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alkanna Cappadocica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Artemisia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Atalantia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Buddleja Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Crambe Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Diospyros Eriantha (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Excoecaria Acerifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Fritillaria Ningguoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Garrya Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Goupia Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Helipterum Gnaphaloides (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Hoffmannia Strigillosa (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Laggera Alata (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Lemaireocereus Griseus (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Medinilla Magnifica (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Mesua Ferrea (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Monopteryx Uaucu (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Moringa Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Onobrychis Bobrovii (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Ononis Vaginalis (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
FOUND_INto/from Papaver Persicum (Plant) Rel Props:Source_db:cmaup_ingredients - 34. Outgoing r'ship
FOUND_INto/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients - 35. Outgoing r'ship
FOUND_INto/from Petteria Ramentacea (Plant) Rel Props:Source_db:cmaup_ingredients - 36. Outgoing r'ship
FOUND_INto/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 37. Outgoing r'ship
FOUND_INto/from Pteris Semipinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 38. Outgoing r'ship
FOUND_INto/from Rapanea Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 39. Outgoing r'ship
FOUND_INto/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients - 40. Outgoing r'ship
FOUND_INto/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients - 41. Outgoing r'ship
FOUND_INto/from Scorzonera Pseudodivaricata (Plant) Rel Props:Source_db:cmaup_ingredients - 42. Outgoing r'ship
FOUND_INto/from Senecio Cathcartensis (Plant) Rel Props:Source_db:cmaup_ingredients - 43. Outgoing r'ship
FOUND_INto/from Sequoia Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients - 44. Outgoing r'ship
FOUND_INto/from Syncarpia Hillii (Plant) Rel Props:Source_db:cmaup_ingredients - 45. Outgoing r'ship
FOUND_INto/from Trifolium Strepens (Plant) Rel Props:Source_db:cmaup_ingredients