Nandazurine
PubChem CID: 3084902
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| Compound Synonyms | Nandazurine, 49679-20-1, 7H-Benzo(de)(1,3)benzodioxolo(5,6-g)quinolinium, 1-hydroxy-2-methoxy-6-methyl-7-oxo-, 19-hydroxy-18-methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one, DTXSID80197967, 19-hydroxy-18-methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo(10.7.1.02,10.04,8.016,20)icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one, DTXCID40120458, CHEBI:229179, ZBA67920, AKOS040763161 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CC3CCCC3CC2C2CCCC3CCCC1C32 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | COccccc[n+]cc6c-cccOCOc5cc9C%13=O)))))))))))c%10O)))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | OC1C2CC3OCOC3CC2C2CCCC3CCNC1C32 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 19-hydroxy-18-methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H14NO5+ |
| Scaffold Graph Node Bond Level | O=C1c2cc3c(cc2-c2cccc4cc[nH+]c1c24)OCO3 |
| Inchi Key | QOWCORXRCGDPJH-UHFFFAOYSA-O |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | nandazurine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(c)=O, cO, cOC, c[n+](c)C |
| Compound Name | Nandazurine |
| Exact Mass | 336.087 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 336.087 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 336.3 |
| 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/C19H13NO5/c1-20-4-3-9-5-14(23-2)19(22)16-10-6-12-13(25-8-24-12)7-11(10)18(21)17(20)15(9)16/h3-7H,8H2,1-2H3/p+1 |
| Smiles | C[N+]1=C2C3=C(C4=CC5=C(C=C4C2=O)OCO5)C(=C(C=C3C=C1)OC)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Nandina Domestica (Plant) Rel Props:Reference:ISBN:9788185042084