Vertilecanin A
PubChem CID: 10263201
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| Compound Synonyms | vertilecanin A, 5-[(R)-hydroxy(phenyl)methyl]pyridine-2-carboxylic acid, 5-((R)-Hydroxy(phenyl)methyl)pyridine-2-carboxylate, 5-[(R)-Hydroxy(phenyl)methyl]pyridine-2-carboxylate, 5-((R)-hydroxy(phenyl)methyl)pyridine-2-carboxylic acid, CHEMBL459095, CHEBI:209555, 328079-23-8 |
|---|---|
| Topological Polar Surface Area | 70.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 263.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5-[(R)-hydroxy(phenyl)methyl]pyridine-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C13H11NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMTGCDDXYNEVRV-GFCCVEGCSA-N |
| Fcsp3 | 0.0769230769230769 |
| Logs | -3.707 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.108 |
| Compound Name | Vertilecanin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 229.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 229.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 229.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5432099411764706 |
| Inchi | InChI=1S/C13H11NO3/c15-12(9-4-2-1-3-5-9)10-6-7-11(13(16)17)14-8-10/h1-8,12,15H,(H,16,17)/t12-/m1/s1 |
| Smiles | C1=CC=C(C=C1)[C@H](C2=CN=C(C=C2)C(=O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Major (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ugni Molinae (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Uncaria Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all