Summary

IMPPAT Phytochemical identifier: IMPHY014584

Phytochemical name: 10-Isovaleroyldesacetylisoapressin

Synonymous chemical names:
10-isovaleroyldesacetylisoapressin

External chemical identifiers:
CID:101656881

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Chemical structure information

SMILES:
CC(CC(=O)O[C@]1(C)[C@H](O)C[C@@H]2C([C@@H]3C41OOC3(C=C4)C)OC(=O)C2=C)C

InChI:
InChI=1S/C20H26O7/c1-10(2)8-14(22)25-19(5)13(21)9-12-11(3)17(23)24-15(12)16-18(4)6-7-20(16,19)27-26-18/h6-7,10,12-13,15-16,21H,3,8-9H2,1-2,4-5H3/t12-,13+,15?,16-,18?,19+,20?/m0/s1

InChIKey:
ZQTWAASWTVPCPV-NUPVMMNMSA-N

DeepSMILES:
CCCC=O)O[C@]C)[C@H]O)C[C@@H]C[C@@H]C7OOC5C=C6))C))))))OC=O)C5=C))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCCC13C=CC(OO1)C23

Scaffold Graph/Node level:
CC1C(O)OC2C1CCCC13CCC(OO1)C23

Scaffold Graph level:
CC1CC2C(CCCC34CCC(CC3)C24)C1C

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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: 2.798

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Chemical structure download