Summary

IMPPAT Phytochemical identifier: IMPHY014612

Phytochemical name: 8-epi-Ivangustin

Synonymous chemical names:
8-epi-ivangustin

External chemical identifiers:
CID:102032677

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Chemical structure information

SMILES:
CC1=C2CC3C(C[C@]2([C@@H](CC1)O)C)OC(=O)C3=C

InChI:
InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h10,12-13,16H,2,4-7H2,1,3H3/t10?,12?,13-,15-/m1/s1

InChIKey:
BGEGQRAHHFWWJT-PWFNVNMYSA-N

DeepSMILES:
CC=CCCCC[C@]6[C@@H]CC%10))O))C)))OC=O)C5=C

Functional groups:
C=C1CCOC1=O, CC(C)=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC3CCCC=C3CC12

Scaffold Graph/Node level:
CC1C(O)OC2CC3CCCCC3CC21

Scaffold Graph level:
CC1CC2CC3CCCCC3CC2C1C

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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: Eudesmane sesquiterpenoids

NP-Likeness score: 3.647

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Chemical structure download