Summary

IMPPAT Phytochemical identifier: IMPHY002860

Phytochemical name: Xanthoplanine

Synonymous chemical names:
xanthoplanine

External chemical identifiers:
CID:14262868, ChEMBL:CHEMBL1180065, ChEBI:175585, ZINC:ZINC000033829879, MolPort-035-705-709

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Chemical structure information

SMILES:
COc1c(OC)cc2c3c1-c1cc(OC)c(cc1C[C@@H]3[N+](CC2)(C)C)O

InChI:
InChI=1S/C21H25NO4/c1-22(2)7-6-12-10-18(25-4)21(26-5)20-14-11-17(24-3)16(23)9-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1/t15-/m0/s1

InChIKey:
FGUCOPALAZXICJ-HNNXBMFYSA-O

DeepSMILES:
COccOC))cccc6-cccOC))ccc6C[C@@H]%10[N+]CC%14))C)C))))))O

Functional groups:
C[N+](C)(C)C, cO, 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: 2.007

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Chemical structure download