Summary
IMPPAT Phytochemical identifier: IMPHY012415
Phytochemical name: Nitrotyrasanguinarine
Synonymous chemical names:nitrotyrasanguinarine
External chemical identifiers:CID:180206
Chemical structure information
SMILES:
Oc1ccc(cc1)CC(C1c2c3OCOc3ccc2-c2c(N1C)c1cc3OCOc3cc1cc2)[N+](=O)[O-]InChI:
InChI=1S/C28H22N2O7/c1-29-26-19(7-4-16-11-23-24(12-20(16)26)36-13-35-23)18-8-9-22-28(37-14-34-22)25(18)27(29)21(30(32)33)10-15-2-5-17(31)6-3-15/h2-9,11-12,21,27,31H,10,13-14H2,1H3InChIKey:
RKBDQFXCPXWLKG-UHFFFAOYSA-NDeepSMILES:
Occcccc6))CCCccOCOc5ccc9-ccN%13C))cccOCOc5cc9cc%13)))))))))))))))))))))))[N+]=O)[O-]Functional groups:
C[N+](=O)[O-], c1cOCO1, cN(C)C, cO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc(CCC2Nc3c(ccc4cc5c(cc34)OCO5)-c3ccc4c(c32)OCO4)cc1Scaffold Graph/Node level:
C1CCC(CCC2NC3C4CC5OCOC5CC4CCC3C3CCC4OCOC4C23)CC1Scaffold Graph level:
C1CCC(CCC2CC3C4CC5CCCC5CC4CCC3C3CCC4CCCC4C23)CC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Benzophenanthridine alkaloids
ClassyFire Subclass: Dihydrobenzophenanthridine alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Isoquinoline alkaloids
NP-Likeness score: 0.7
Chemical structure download
