Cantleyine
PubChem CID: 442515
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| Compound Synonyms | Cantleyine, 30333-81-4, methyl (6S,7R)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate, C09933, AC1L9CZQ, CHEBI:3365, CHEMBL4749645, DTXSID50331856, Q27106047 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | COC=O)ccnccc6C[C@@H][C@@H]5C))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | C1CC2CCNCC2C1 |
| Classyfire Subclass | Pyridinecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 256.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (6S,7R)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H13NO3 |
| Scaffold Graph Node Bond Level | c1cc2c(cn1)CCC2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MJGLQDXKEOEIFB-LDWIPMOCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4545454545454545 |
| Logs | -1.582 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.021 |
| Synonyms | cantleyine |
| Esol Class | Very soluble |
| Functional Groups | CO, cC(=O)OC, cnc |
| Compound Name | Cantleyine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 207.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 207.09 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 207.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.7361197999999998 |
| Inchi | InChI=1S/C11H13NO3/c1-6-8-4-12-5-9(11(14)15-2)7(8)3-10(6)13/h4-6,10,13H,3H2,1-2H3/t6-,10+/m1/s1 |
| Smiles | C[C@H]1[C@H](CC2=C(C=NC=C12)C(=O)OC)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ailanthus Altissima (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dipsacus Asperoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Picrasma Crenata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Strychnos Nitida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Strychnos Potatorum (Plant) Rel Props:Reference:ISBN:9788185042145 - 7. Outgoing r'ship
FOUND_INto/from Zanthoxylum Dipetalum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Zanthoxylum Elephantiasis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Zanthoxylum Ovalifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all