Vertilecanin A methy ester
PubChem CID: 10657848
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| Compound Synonyms | Vertilecanin A methy ester, Vertilecanin A methyl ester, CHEMBL447961, CHEBI:218050, methyl 5-[(R)-hydroxy(phenyl)methyl]pyridine-2-carboxylate |
|---|---|
| Topological Polar Surface Area | 59.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl 5-[(R)-hydroxy(phenyl)methyl]pyridine-2-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Is Pains | False |
| Molecular Formula | C14H13NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OYECEMYHIYCSDK-CYBMUJFWSA-N |
| Fcsp3 | 0.1428571428571428 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Vertilecanin A methy ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 243.09 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 243.09 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 243.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.743057733333333 |
| Inchi | InChI=1S/C14H13NO3/c1-18-14(17)12-8-7-11(9-15-12)13(16)10-5-3-2-4-6-10/h2-9,13,16H,1H3/t13-/m1/s1 |
| Smiles | COC(=O)C1=NC=C(C=C1)[C@@H](C2=CC=CC=C2)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Major (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Uncaria Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients