Summary

IMPPAT Phytochemical identifier: IMPHY003751

Phytochemical name: [(3S,4R,8R,9E,12S)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] 2-methylprop-2-enoate

Synonymous chemical names:
isodeoxyelephantopin

External chemical identifiers:
CID:38359583, ZINC:ZINC000031166086, MolPort-039-052-716

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Chemical structure information

SMILES:
C/C/1=C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](CC2=C[C@H](C1)OC2=O)OC(=O)C(=C)C

InChI:
InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+/t13-,14+,15-,16-/m0/s1

InChIKey:
JMUOPRSXUVOHFE-MCYOVBASSA-N

DeepSMILES:
C/C=C[C@H]OC=O)C=C)[C@@H]5[C@H]CC=C[C@H]C%13)OC5=O)))))))OC=O)C=C)C

Functional groups:
C/C(C)=C/C, C=C(C)C(=O)OC, C=C1CCOC1=O, CC1=CCOC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C=CCC3C=C(CCC12)C(=O)O3

Scaffold Graph/Node level:
CC1C(O)OC2CCCC3CC(CCC21)C(O)O3

Scaffold Graph level:
CC1CC2CCCC3CC(C)C(C)C3CCC1C2

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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: 3.091

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Chemical structure download