Summary

IMPPAT Phytochemical identifier: IMPHY004895

Phytochemical name: Melampomagnolide B

Synonymous chemical names:
melampomagnolide b

External chemical identifiers:
CID:52918137, ChEMBL:CHEMBL1672878, ZINC:ZINC000169344000, SureChEMBL:SCHEMBL16229963

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Chemical structure information

SMILES:
OC/C/1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2

InChI:
InChI=1S/C15H20O4/c1-9-11-6-5-10(8-16)4-3-7-15(2)13(19-15)12(11)18-14(9)17/h4,11-13,16H,1,3,5-8H2,2H3/b10-4+/t11-,12-,13+,15+/m0/s1

InChIKey:
BAURYGOYSLZFPX-ZVSUPFEUSA-N

DeepSMILES:
OC/C=C/CC[C@@]C)O[C@@H]3[C@@H][C@@H]CC%11))C=C)C=O)O5

Functional groups:
C/C=C(C)C, C=C1CCOC1=O, CO, C[C@@]1(C)O[C@@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC=CCCC1OC12

Scaffold Graph/Node level:
CC1C(O)OC2C1CCCCCCC1OC12

Scaffold Graph level:
CC1CC2C3CC3CCCCCCC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 3.756

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Chemical structure download