Summary

IMPPAT Phytochemical identifier: IMPHY007432

Phytochemical name: Zanthoxyphylline

Synonymous chemical names:
xanthoxyphyllin, zanthoxyphylline

External chemical identifiers:
CID:90474882, ZINC:ZINC000014775389

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Chemical structure information

SMILES:
COc1cc2CC[N+]([C@@H]3c2c(-c2c(OC)cccc2C3)c1OC)(C)C

InChI:
InChI=1S/C21H26NO3/c1-22(2)10-9-14-12-17(24-4)21(25-5)20-18(14)15(22)11-13-7-6-8-16(23-3)19(13)20/h6-8,12,15H,9-11H2,1-5H3/q+1/t15-/m0/s1

InChIKey:
PJMREESVDOVRFB-HNNXBMFYSA-N

DeepSMILES:
COcccCC[N+][C@@H]c6c-ccOC))cccc6C%10)))))))c%10OC))))))C)C

Functional groups:
C[N+](C)(C)C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1[NH2+]CCc3cccc-2c31

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CCCC2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Aporphine alkaloids

NP-Likeness score: 1.656

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Chemical structure download