Cocculolidine
PubChem CID: 12303714
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| Compound Synonyms | Cocculolidine, 15-methoxy-4-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2(6),12-dien-3-one, CHEBI:229082 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCC4CCCCC43C12 |
| Np Classifier Class | Homoerythrina alkaloids, Indolizidine alkaloids |
| Deep Smiles | COCCC=CCC6)NCC5))CCC=C6C=O)OC5 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Erythrina alkaloids |
| Scaffold Graph Node Level | OC1OCC2CCN3CCC4CCCCC43C21 |
| Classyfire Subclass | Erythrinanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 15-methoxy-4-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2(6),12-dien-3-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H19NO3 |
| Scaffold Graph Node Bond Level | O=C1OCC2=C1C13CCCC=C1CCN3CC2 |
| Inchi Key | QVOZBDJFWDSZQW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cocculolidine |
| Esol Class | Very soluble |
| Functional Groups | CC1=C(C)C(=O)OC1, CC=C(C)C, CN(C)C, COC |
| Compound Name | Cocculolidine |
| Exact Mass | 261.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 261.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 261.32 |
| 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/C15H19NO3/c1-18-12-3-2-11-5-7-16-6-4-10-9-19-14(17)13(10)15(11,16)8-12/h2,12H,3-9H2,1H3 |
| Smiles | COC1CC=C2CCN3C2(C1)C4=C(CC3)COC4=O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids, Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Orbiculatus (Plant) Rel Props:Reference:ISBN:9788172362133