Summary

IMPPAT Phytochemical identifier: IMPHY007767

Phytochemical name: Chelirubine

Synonymous chemical names:
chelirubine

External chemical identifiers:
CID:161243, ChEBI:17031, ZINC:ZINC000001530392, SureChEMBL:SCHEMBL891378

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Chemical structure information

SMILES:
COc1cc2OCOc2c2c1c1ccc3c(c1[n+](c2)C)cc1c(c3)OCO1

InChI:
InChI=1S/C21H16NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-8H,9-10H2,1-2H3/q+1

InChIKey:
RNSBFHHWMMKJAM-UHFFFAOYSA-N

DeepSMILES:
COcccOCOc5cc9cccccc6[n+]c%10)C)))cccc6)OCO5

Functional groups:
c1cOCO1, cOC, c[n+](c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(c[nH+]c3c4cc5c(cc4ccc23)OCO5)c2c1OCO2

Scaffold Graph/Node level:
C1OC2CC3CCC4C5CCC6OCOC6C5CNC4C3CC2O1

Scaffold Graph level:
C1CC2CC3CCC4C(CCC5C6CCCC6CCC54)C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Benzophenanthridine alkaloids

ClassyFire Subclass: Quaternary benzophenanthridine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.15

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Chemical structure download