(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
PubChem CID: 123272964
Connections displayed (default: 10).
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| Topological Polar Surface Area | 154.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C17H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RAGZUCNPTLULOL-MDRZDLKXSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -1.1 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.281 |
| Compound Name | (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 368.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8354648307692312 |
| Inchi | InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/t11-,13-,15-,17+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C=CC(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Kurzii (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 Artemisia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Atalantia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Buddleja Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Crambe Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Diospyros Eriantha (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Fritillaria Ningguoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Hoffmannia Strigillosa (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Lemaireocereus Griseus (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Pteris Semipinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Rapanea Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Scorzonera Pseudodivaricata (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Syncarpia Hillii (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Torreya Jackii (Plant) Rel Props:Source_db:cmaup_ingredients