Convolidine
PubChem CID: 573663
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| Compound Synonyms | Convolidine, Convolidin, (1R,3R,5S)-8-Azabicyclo(3.2.1)octan-3-yl 4-hydroxy-3-methoxybenzoic acid, (1R,3R,5S)-8-Azabicyclo[3.2.1]octan-3-yl 4-hydroxy-3-methoxybenzoic acid, 8-Azabicyclo[3.2.1]oct-3-yl 4-hydroxy-3-methoxybenzoate, TimTec1_003727, Oprea1_812038, HMS1544J09, NCA91132, AG-205/14364020, BRD-A82324074-001-01-1, 8-Azabicyclo[3.2.1]oct-3-yl 4-hydroxy-3-methoxybenzoate # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CCC(C2)C1)C1CCCCC1 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | COcccccc6O))))C=O)OCCCCCCC7)N5 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(OC1CC2CCC(C1)N2)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-azabicyclo[3.2.1]octan-3-yl 4-hydroxy-3-methoxybenzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H19NO4 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2CCC(C1)N2)c1ccccc1 |
| Inchi Key | GWWGRYGNRKFSSX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | convolidine |
| Esol Class | Soluble |
| Functional Groups | CNC, cC(=O)OC, cO, cOC |
| Compound Name | Convolidine |
| Exact Mass | 277.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 277.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 277.31 |
| 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 |
| Inchi | InChI=1S/C15H19NO4/c1-19-14-6-9(2-5-13(14)17)15(18)20-12-7-10-3-4-11(8-12)16-10/h2,5-6,10-12,16-17H,3-4,7-8H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)C(=O)OC2CC3CCC(C2)N3)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Convolvulus Prostratus (Plant) Rel Props:Reference:ISBN:9788172362133