2-[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexyl]acetic acid
PubChem CID: 162987586
Connections displayed (default: 10).
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| Topological Polar Surface Area | 145.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexyl]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C17H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJZFYEMLDRKGMP-VTLVEOOWSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -0.706 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.432 |
| Compound Name | 2-[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexyl]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 352.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0581522000000003 |
| Inchi | InChI=1S/C17H20O8/c18-11-4-1-10(2-5-11)3-6-15(22)25-13-8-17(24,9-14(20)21)7-12(19)16(13)23/h1-6,12-13,16,18-19,23-24H,7-9H2,(H,20,21)/b6-3-/t12-,13-,16-,17+/m1/s1 |
| Smiles | C1[C@H]([C@H]([C@@H](C[C@@]1(CC(=O)O)O)OC(=O)/C=C\C2=CC=C(C=C2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Altilis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cathormion Altissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Centaurea Solstitialis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Chara Ceratophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cosmos Diversifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cryptocarya Oblata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Curcuma Caesia (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Erythrina Pallida (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Erythrophleum Couminga (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Eucalyptus Australiana (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Inga Velutina (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Lactuca Serriola (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Lagochilus Leiacanthus (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Ocimum Pilosum (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Onobrychis Viciifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Phelline Lucida (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Piptostigma Fugax (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Rhododendron Ungerni (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Solenopsis Punctaticeps (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Strychnos Tricalysioides (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Trichodesma Incanum (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Urochloa Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Xanthorrhoea Resinosa (Plant) Rel Props:Source_db:cmaup_ingredients