Summary

IMPPAT Phytochemical identifier: IMPHY007730

Phytochemical name: Californine

Synonymous chemical names:
californine

External chemical identifiers:
CID:421259, ChEMBL:CHEMBL165903

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Chemical structure information

SMILES:
CN1C2Cc3c(C1Cc1c2cc2OCOc2c1)cc1c(c3)OCO1

InChI:
InChI=1S/C19H17NO4/c1-20-14-2-10-4-16-18(23-8-21-16)6-12(10)15(20)3-11-5-17-19(7-13(11)14)24-9-22-17/h4-7,14-15H,2-3,8-9H2,1H3

InChIKey:
PGINMPJZCWDQNT-UHFFFAOYSA-N

DeepSMILES:
CNCCccC6Ccc8ccOCOc5c9)))))))))))cccc6)OCO5

Functional groups:
CN(C)C, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1c2c(cc3c1OCO3)C1Cc3cc4c(cc3C(C2)N1)OCO4

Scaffold Graph/Node level:
C1OC2CC3CC4NC(CC5CC6OCOC6CC54)C3CC2O1

Scaffold Graph level:
C1CC2CC3CC4CC(CC5CC6CCCC6CC54)C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Pavine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 0.769

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Chemical structure download