13-Oxocryptopine
PubChem CID: 131751339
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| Compound Synonyms | 13-Oxocryptopine, 14-Oxocryptopine, CHEBI:191441, DTXSID201118519, 15215-66-4, 6,7,8,9-Tetrahydro-11,12-dimethoxy-7-methylbenzo[g][1,3]benzodioxolo[4,5-c]azecine-14,15-dione, 6,7-dimethoxy-12-methyl-16,18-dioxa-12-azatetracyclo[12.7.0.04,9.015,19]henicosa-1(14),4,6,8,15(19),20-hexaene-2,3-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C)C2CCC3CCCC3C2CCCCC2CCCCC21 |
| Np Classifier Class | Protopine alkaloids |
| Deep Smiles | COcccccc6OC))))CCNC)CccC=O)C%10=O)))cccc6OCO5 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Protopine alkaloids |
| Description | Alkaloid from Papaver somniferum (opium poppy). |
| Scaffold Graph Node Level | OC1C(O)C2CCC3OCOC3C2CNCCC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 597.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7-dimethoxy-12-methyl-16,18-dioxa-12-azatetracyclo[12.7.0.04,9.015,19]henicosa-1(14),4,6,8,15(19),20-hexaene-2,3-dione |
| Class | Protopine alkaloids |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.5 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H21NO6 |
| Scaffold Graph Node Bond Level | O=C1C(=O)c2ccc3c(c2CNCCc2ccccc21)OCO3 |
| Inchi Key | UFCVPEFVGGMGSE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 13-Oxocryptopine, 14-Oxocryptopine, 13-oxocryptopine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, cC(=O)C(c)=O, cOC |
| Compound Name | 13-Oxocryptopine |
| Kingdom | Organic compounds |
| Exact Mass | 383.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 383.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 383.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H21NO6/c1-22-7-6-12-8-17(25-2)18(26-3)9-14(12)20(24)19(23)13-4-5-16-21(15(13)10-22)28-11-27-16/h4-5,8-9H,6-7,10-11H2,1-3H3 |
| Smiles | CN1CCC2=CC(=C(C=C2C(=O)C(=O)C3=C(C1)C4=C(C=C3)OCO4)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Protopine alkaloids |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279