Summary

IMPPAT Phytochemical identifier: IMPHY002735

Phytochemical name: 3-Demethyldemecolcine

Synonymous chemical names:
3-desmethyldemecolcine

External chemical identifiers:
CID:14413737, ChEMBL:CHEMBL498123, ZINC:ZINC000013434596

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Chemical structure information

SMILES:
CN[C@H]1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)O)OC

InChI:
InChI=1S/C20H23NO5/c1-21-14-7-5-11-9-16(23)19(25-3)20(26-4)18(11)12-6-8-17(24-2)15(22)10-13(12)14/h6,8-10,14,21,23H,5,7H2,1-4H3/t14-/m0/s1

InChIKey:
XUCTUYPXJOLWKI-AWEZNQCLSA-N

DeepSMILES:
CN[C@H]CCcc-cc7cc=O)ccc7))OC)))))))cOC))ccc6)O))OC

Functional groups:
CNC, c=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cccc2c(c1)CCCc1ccccc1-2

Scaffold Graph/Node level:
OC1CCCC2C(CCCC3CCCCC32)C1

Scaffold Graph level:
CC1CCCC2C(CCCC3CCCCC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbon derivatives

ClassyFire Class: Tropones

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Phenethylisoquinoline alkaloids

NP-Likeness score: 1.368

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Chemical structure download