Summary

IMPPAT Phytochemical identifier: IMPHY009473

Phytochemical name: 5,7,8,15-Tetrahydro-4-hydroxy-3-methoxy-6-methyl[1,3]benzodioxolo[5,6-e][2]benzazecin-14(6H)-one

Synonymous chemical names:
hunnemanine

External chemical identifiers:
CID:1275589, ZINC:ZINC000020506677, SureChEMBL:SCHEMBL3368057, MolPort-003-873-280

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Chemical structure information

SMILES:
COc1ccc2c(c1O)CN(C)CCc1c(C(=O)C2)cc2OCOc2c1

InChI:
InChI=1S/C20H21NO5/c1-21-6-5-13-8-18-19(26-11-25-18)9-14(13)16(22)7-12-3-4-17(24-2)20(23)15(12)10-21/h3-4,8-9,23H,5-7,10-11H2,1-2H3

InChIKey:
RSMSJQDBPYSXHH-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))CNC)CCccC=O)C%10))ccOCOc5c9

Functional groups:
CN(C)C, c1cOCO1, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Cc2ccccc2CNCCc2cc3c(cc21)OCO3

Scaffold Graph/Node level:
OC1CC2CCCCC2CNCCC2CC3OCOC3CC12

Scaffold Graph level:
CC1CC2CCCCC2CCCCC2CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protopine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Protopine alkaloids

NP-Likeness score: 0.875

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Chemical structure download