Vertilecanin B methy ester
PubChem CID: 10709335
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Vertilecanin B methy ester, Vertilecanin B methyl ester, CHEMBL459409, CHEBI:207135, methyl 2-[[5-[(R)-hydroxy(phenyl)methyl]pyridine-2-carbonyl]amino]acetate |
|---|---|
| Topological Polar Surface Area | 88.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 382.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl 2-[[5-[(R)-hydroxy(phenyl)methyl]pyridine-2-carbonyl]amino]acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Is Pains | False |
| Molecular Formula | C16H16N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXQAXZOFXMDOAM-OAHLLOKOSA-N |
| Fcsp3 | 0.1875 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Vertilecanin B methy ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.111 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 300.111 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 300.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3932831636363634 |
| Inchi | InChI=1S/C16H16N2O4/c1-22-14(19)10-18-16(21)13-8-7-12(9-17-13)15(20)11-5-3-2-4-6-11/h2-9,15,20H,10H2,1H3,(H,18,21)/t15-/m1/s1 |
| Smiles | COC(=O)CNC(=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