Summary

IMPPAT Phytochemical identifier: IMPHY007759

Phytochemical name: Capaurine

Synonymous chemical names:
capaurine

External chemical identifiers:
CID:94149, ChEMBL:CHEMBL478775, ChEBI:3366, ZINC:ZINC000001719514, SureChEMBL:SCHEMBL679767

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Chemical structure information

SMILES:
COc1cc2CCN3[C@H](c2c(c1OC)O)Cc1c(C3)c(OC)c(cc1)OC

InChI:
InChI=1S/C21H25NO5/c1-24-16-6-5-12-9-15-18-13(10-17(25-2)21(27-4)19(18)23)7-8-22(15)11-14(12)20(16)26-3/h5-6,10,15,23H,7-9,11H2,1-4H3/t15-/m0/s1

InChIKey:
GSPIMPLJQOCBFY-HNNXBMFYSA-N

DeepSMILES:
COcccCCN[C@H]c6cc%10OC)))O)))CccC6)cOC))ccc6))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1c3ccccc3CCN1C2

Scaffold Graph/Node level:
C1CCC2CN3CCC4CCCCC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4CCCCC43)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protoberberine alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Protoberberine alkaloids

NP-Likeness score: 1.18

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Chemical structure download