Summary

IMPPAT Phytochemical identifier: IMPHY004368

Phytochemical name: Magnograndiolide

Synonymous chemical names:
magnograndiolide

External chemical identifiers:
CID:5319198, ChEMBL:CHEMBL2206436, ZINC:ZINC000033832388, SureChEMBL:SCHEMBL18334098

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Chemical structure information

SMILES:
O=C1O[C@H]2[C@H](C1=C)CC[C@@]([C@H]1[C@@H]2[C@](C)(O)CC1)(C)O

InChI:
InChI=1S/C15H22O4/c1-8-9-4-6-14(2,17)10-5-7-15(3,18)11(10)12(9)19-13(8)16/h9-12,17-18H,1,4-7H2,2-3H3/t9-,10+,11-,12-,14+,15+/m0/s1

InChIKey:
VHFXPBHLQOPQHJ-ABBQYLIMSA-N

DeepSMILES:
O=CO[C@H][C@H]C5=C))CC[C@@][C@H][C@@H]7[C@]C)O)CC5)))))C)O

Functional groups:
C=C1CCOC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCCC1CCCC12

Scaffold Graph/Node level:
CC1C(O)OC2C3CCCC3CCCC12

Scaffold Graph level:
CC1CC2C3CCCC3CCCC2C1C

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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: Guaiane sesquiterpenoids

NP-Likeness score: 3.124

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Chemical structure download