Summary

IMPPAT Phytochemical identifier: IMPHY010243

Phytochemical name: (1S,2R,4R,7Z,11S,12S)-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

Synonymous chemical names:
dihydroparthenolide

External chemical identifiers:
CID:75124192, ZINC:ZINC000169366793

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Chemical structure information

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

InChI:
InChI=1S/C15H22O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,10-13H,4,6-8H2,1-3H3/b9-5-/t10-,11-,12-,13+,15+/m0/s1

InChIKey:
GSVWPONNFJXHJL-MNPLZZEBSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC=CCCC3OC3C2O1

Scaffold Graph/Node level:
OC1CC2CCCCCCC3OC3C2O1

Scaffold Graph level:
CC1CC2CCCCCCC3CC3C2C1

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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: 3.517

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Chemical structure download