Summary

IMPPAT Phytochemical identifier: IMPHY002458

Phytochemical name: Melampomagnolide A

Synonymous chemical names:
melampomagnolide a

External chemical identifiers:
CID:101630461

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Chemical structure information

SMILES:
OC[C@@]12CC[C@@H]3[C@@H](/C=C(CC[C@H]2O1)/C)OC(=O)C3=C

InChI:
InChI=1S/C15H20O4/c1-9-3-4-13-15(8-16,19-13)6-5-11-10(2)14(17)18-12(11)7-9/h7,11-13,16H,2-6,8H2,1H3/b9-7-/t11-,12+,13+,15+/m0/s1

InChIKey:
KDQGMEXTUQAXLS-OHELNNHVSA-N

DeepSMILES:
OC[C@]CC[C@@H][C@@H]/C=CCC[C@H]%10O%11))))/C)))OC=O)C5=C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C=CCCC3OC3CCC12

Scaffold Graph/Node level:
CC1C(O)OC2CCCCC3OC3CCC21

Scaffold Graph level:
CC1CC2CCCCC3CC3CCC2C1C

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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: 3.787

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Chemical structure download