Summary

IMPPAT Phytochemical identifier: IMPHY007748

Phytochemical name: Caryachine

Synonymous chemical names:
caryachine

External chemical identifiers:
CID:44575219, ChEMBL:CHEMBL480663, ZINC:ZINC000015204432

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Chemical structure information

SMILES:
COc1cc2C[C@@H]3N([C@H](c2cc1O)Cc1c3cc2OCOc2c1)C

InChI:
InChI=1S/C19H19NO4/c1-20-14-4-11-6-18-19(24-9-23-18)8-13(11)15(20)3-10-5-17(22-2)16(21)7-12(10)14/h5-8,14-15,21H,3-4,9H2,1-2H3/t14-,15-/m0/s1

InChIKey:
TZJNFQHUSMXCIT-GJZGRUSLSA-N

DeepSMILES:
COcccC[C@@H]N[C@H]c6cc%10O))))Ccc6ccOCOc5c9)))))))))))C

Functional groups:
CN(C)C, c1cOCO1, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NC2Cc2cc3c(cc21)OCO3

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NC2CC2CC3OCOC3CC21

Scaffold Graph level:
C1CC2CC3CC4CC(CC5CCCCC54)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: 1.197

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Chemical structure download