(-)-8-Oxocanadine
PubChem CID: 86572845
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| Compound Synonyms | (-)-8-oxocanadine |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2C3CC4CCCC4CC3CCC12 |
| Np Classifier Class | Isoquinoline alkaloids, Protoberberine alkaloids |
| Deep Smiles | O=CNCCccC6Ccc%10cO)ccc6))O)))))))cccc6)OCO5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | OC1C2CCCCC2CC2C3CC4OCOC4CC3CCN12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16,17-dihydroxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-14-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H15NO5 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2CC2c3cc4c(cc3CCN12)OCO4 |
| Inchi Key | GKJXQIXFMHLUCW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | (-)-8-oxocanadine |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, cC(=O)N(C)C, cO |
| Compound Name | (-)-8-Oxocanadine |
| Exact Mass | 325.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.095 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 325.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H15NO5/c20-13-2-1-10-5-12-11-7-15-14(23-8-24-15)6-9(11)3-4-19(12)18(22)16(10)17(13)21/h1-2,6-7,12,20-21H,3-5,8H2 |
| Smiles | C1CN2C(CC3=C(C2=O)C(=C(C=C3)O)O)C4=CC5=C(C=C41)OCO5 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
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FOUND_INto/from Coscinium Fenestratum (Plant) Rel Props:Reference:ISBN:9788172362133