Summary

IMPPAT Phytochemical identifier: IMPHY005714

Phytochemical name: Demecolcine

Synonymous chemical names:
colchamine, demecolcine

External chemical identifiers:
CID:220401, ChEMBL:CHEMBL312862, ChEBI:4393, ZINC:ZINC000003872132, FDASRS:Z01IVE25KI, SureChEMBL:SCHEMBL8161, MolPort-002-507-437

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Chemical structure information

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

InChI:
InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1

InChIKey:
NNJPGOLRFBJNIW-HNNXBMFYSA-N

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

Functional groups:
CNC, c=O, 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: 1.004

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Chemical structure download