1,3,4-trihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
PubChem CID: 25124927
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| Compound Synonyms | SCHEMBL18202502 |
|---|---|
| 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 | 0.0 |
| Iupac Name | 1,3,4-trihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Is Pains | False |
| Molecular Formula | C17H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZHBZPCLRULAFBL-HWKANZROSA-N |
| Fcsp3 | 0.4117647058823529 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 1,3,4-trihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.111 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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/c1-25-12-4-2-9(6-10(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)/b5-3+ |
| Smiles | COC1=C(C=C(C=C1)/C=C/C(=O)OC2CC(CC(C2O)O)(C(=O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stemona Japonica (Plant) Rel Props:Source_db:cmaup_ingredients