Summary

IMPPAT Phytochemical identifier: IMPHY006792

Phytochemical name: [(1S,2S,4R,7Z,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate

Synonymous chemical names:
lipiferolide

External chemical identifiers:
CID:13895601, ZINC:ZINC000005410510

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1C/C(=CCC[C@@]2([C@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O2)C)/C

InChI:
InChI=1S/C17H22O5/c1-9-6-5-7-17(4)15(22-17)14-13(10(2)16(19)21-14)12(8-9)20-11(3)18/h6,12-15H,2,5,7-8H2,1,3-4H3/b9-6-/t12-,13-,14+,15+,17-/m1/s1

InChIKey:
ODYJJNFWFYUXSS-UMCWRFCTSA-N

DeepSMILES:
CC=O)O[C@@H]C/C=CCC[C@@][C@H][C@@H][C@@H]%10C=C)C=O)O5)))))O3))C)))))/C

Functional groups:
C/C=C(C)C, C=C1CCOC1=O, CC(=O)OC, 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: 3.764

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Chemical structure download