Vertilecanin B
PubChem CID: 10708329
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| Compound Synonyms | Vertilecanin B, 2-[[5-[(R)-hydroxy(phenyl)methyl]pyridine-2-carbonyl]amino]acetic acid, 2-((5-((R)-hydroxy(phenyl)methyl)pyridin-2-yl)formamido)acetate, 2-({5-[(R)-hydroxy(phenyl)methyl]pyridin-2-yl}formamido)acetate, 2-((5-((R)-hydroxy(phenyl)methyl)pyridine-2-carbonyl)amino)acetic acid, CHEMBL459408, CHEBI:199090, 328079-24-9 |
|---|---|
| Topological Polar Surface Area | 99.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[[5-[(R)-hydroxy(phenyl)methyl]pyridine-2-carbonyl]amino]acetic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Is Pains | False |
| Molecular Formula | C15H14N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXLBJCPJRLNNME-CQSZACIVSA-N |
| Fcsp3 | 0.1333333333333333 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Vertilecanin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.095 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 286.095 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1899365428571427 |
| Inchi | InChI=1S/C15H14N2O4/c18-13(19)9-17-15(21)12-7-6-11(8-16-12)14(20)10-4-2-1-3-5-10/h1-8,14,20H,9H2,(H,17,21)(H,18,19)/t14-/m1/s1 |
| Smiles | C1=CC=C(C=C1)[C@H](C2=CN=C(C=C2)C(=O)NCC(=O)O)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