Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012132

Phytochemical name: Demethylhomolycorine

Synonymous chemical names:
demethylhomolycorine, Demethylhomolycorine

External chemical identifiers:
CID:CID_15582599

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Chemical structure information

SMILES:
COc1cc2[C@H]3[C@@H](CC=C4[C@H]3NCC4)OC(=O)c2cc1OC

InChI:
InChI=1S/C17H19NO4/c1-20-13-7-10-11(8-14(13)21-2)17(19)22-12-4-3-9-5-6-18-16(9)15(10)12/h3,7-8,12,15-16,18H,4-6H2,1-2H3/t12-,15+,16-/m1/s1

InChIKey:
CWTPAHZJVRVPEQ-UHOFOFEASA-N

DeepSMILES:
COccc[C@H][C@@H]CC=C[C@H]6NCC5)))))))OC=O)c6cc%10OC

Functional groups:
cOC, CC=C(C)C, CNC, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC=C3CCNC3C2c2ccccc21

Scaffold Graph/Node level:
OC1OC2CCC3CCNC3C2C2CCCCC12

Scaffold Graph level:
CC1CC2CCC3CCCC3C2C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Amaryllidaceae alkaloids

ClassyFire Subclass: Homolycorine-type amaryllidaceae alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Amarylidaceae alkaloids

NP-Likeness score: 1.603

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Chemical structure download