(1R,2R,3R,4S,5R)-1,3,4,5-tetrahydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]cyclohexane-1-carboxylic acid
PubChem CID: 163066123
Connections displayed (default: 10).
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| Topological Polar Surface Area | 156.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,3R,4S,5R)-1,3,4,5-tetrahydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]cyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C16H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KMFIWPXZGWEWSU-QCTOLKOASA-N |
| Fcsp3 | 0.375 |
| Logs | -4.137 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.756 |
| Compound Name | (1R,2R,3R,4S,5R)-1,3,4,5-tetrahydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]cyclohexane-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 338.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.3797343999999998 |
| Inchi | InChI=1S/C16H18O8/c17-9-4-1-8(2-5-9)3-6-10(18)12-14(21)13(20)11(19)7-16(12,24)15(22)23/h1-6,11-14,17,19-21,24H,7H2,(H,22,23)/b6-3+/t11-,12-,13+,14-,16-/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@@H]([C@H]([C@]1(C(=O)O)O)C(=O)/C=C/C2=CC=C(C=C2)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Lactiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Attalea Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Citrus Hassaku (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Coutarea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Crepidiastrum Sonchifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dipsacus Asper (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Duguetia Calycina (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Eriostemon Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Garcinia Pyrifera (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Greenwayodendron Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Hymenothrix Wislizenii (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Jacaranda Chelonia (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Ophryosporus Floribundus (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Payena Lucida (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Phalaris Canariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Plumbagella Micrantha (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Pteridium Aquilinum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Rivina Humilis (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenifolium (Plant) Rel Props:Source_db:cmaup_ingredients