Summary

IMPPAT Phytochemical identifier: IMPHY008693

Phytochemical name: 9-O-Demethylhomolycorine

Synonymous chemical names:
9-demethylhomolycorine, 9-o-demethyl homolycorine, 9-o-demethylhomolycorine

External chemical identifiers:
CID:388787, ChEMBL:CHEMBL1979251, ChEBI:31154, ZINC:ZINC000004102398

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Chemical structure information

SMILES:
COc1cc2[C@@H]3[C@@H](CC=C4[C@H]3N(C)CC4)OC(=O)c2cc1O

InChI:
InChI=1S/C17H19NO4/c1-18-6-5-9-3-4-13-15(16(9)18)10-8-14(21-2)12(19)7-11(10)17(20)22-13/h3,7-8,13,15-16,19H,4-6H2,1-2H3/t13-,15-,16-/m1/s1

InChIKey:
VLDOBKJPRUQEEC-FVQBIDKESA-N

DeepSMILES:
COccc[C@@H][C@@H]CC=C[C@H]6NC)CC5)))))))OC=O)c6cc%10O

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

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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: 2.438

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Chemical structure download