Peyonine
PubChem CID: 602258
Connections displayed (default: 10).
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| Compound Synonyms | Peyonine, Peyonine [MI], 19717-25-0, KWD7M7UMPY, UNII-KWD7M7UMPY, 1H-Pyrrole-2-carboxylic acid, 1-(2-(3,4,5-trimethoxyphenyl)ethyl)-, 1-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrole-2-carboxylic acid, 1-(beta-(3',4',5'-Trimethoxy)phenethyl)pyrrole-2-carboxylic acid, 1-[2-(3,4,5-Trimethoxyphenyl)ethyl]-1H-pyrrole-2-carboxylic acid, 1H-Pyrrole-2-carboxylic acid, 1-[2-(3,4,5-trimethoxyphenyl)ethyl]-, CHEMBL455359, SCHEMBL1636913, DTXSID60345161, DDYNENGLSGKEPO-UHFFFAOYSA-N, Pyrrole-2-carboxylic acid, 1-(3,4,5-trimethoxyphenethyl)-, Q15425281, 1-[2-(3,4,5-Trimethoxyphenyl)ethyl]-1H-pyrrole-2-carboxylic acid #, 1-(.BETA.-(3',4',5'-TRIMETHOXY)PHENETHYL)PYRROLE-2-CARBOXYLIC ACID |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrole-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C16H19NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DDYNENGLSGKEPO-UHFFFAOYSA-N |
| Fcsp3 | 0.3125 |
| Logs | -3.086 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.251 |
| Compound Name | Peyonine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 305.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 305.126 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 305.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1089460000000004 |
| Inchi | InChI=1S/C16H19NO5/c1-20-13-9-11(10-14(21-2)15(13)22-3)6-8-17-7-4-5-12(17)16(18)19/h4-5,7,9-10H,6,8H2,1-3H3,(H,18,19) |
| Smiles | COC1=CC(=CC(=C1OC)OC)CCN2C=CC=C2C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all