Summary

IMPPAT Phytochemical identifier: IMPHY007729

Phytochemical name: Carlifornidine

Synonymous chemical names:
californidine

External chemical identifiers:
CID:44575218, ChEMBL:CHEMBL481838, ZINC:ZINC000040414072

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Chemical structure information

SMILES:
C[N+]1(C)[C@H]2Cc3c([C@@H]1Cc1c2cc2COCc2c1)cc1c(c3)OCO1

InChI:
InChI=1S/C21H22NO3/c1-22(2)18-6-13-7-20-21(25-11-24-20)8-17(13)19(22)5-12-3-14-9-23-10-15(14)4-16(12)18/h3-4,7-8,18-19H,5-6,9-11H2,1-2H3/q+1/t18-,19-/m0/s1

InChIKey:
UKXXQEQKOSUQKT-OALUTQOASA-N

DeepSMILES:
C[N+]C)[C@H]Ccc[C@@H]6Ccc8ccCOCc5c9)))))))))))cccc6)OCO5

Functional groups:
COC, C[N+](C)(C)C, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1c2c(cc3c1CC1[NH2+]C3Cc3cc4c(cc31)OCO4)COC2

Scaffold Graph/Node level:
C1OC2CC3CC4NC(CC5CC6COCC6CC54)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: 1.084

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Chemical structure download