Summary

IMPPAT Phytochemical identifier: IMPHY014575

Phytochemical name: 1-Acetylerivanin

Synonymous chemical names:
1-acetylerivanin

External chemical identifiers:
CID:101607172, ZINC:ZINC000169672615

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Chemical structure information

SMILES:
CC(=O)O[C@H]1C[C@@H](O)C(=C)[C@H]2[C@@]1(C)CC[C@@H]1[C@@H]2OC(=O)[C@H]1C

InChI:
InChI=1S/C17H24O5/c1-8-11-5-6-17(4)13(21-10(3)18)7-12(19)9(2)14(17)15(11)22-16(8)20/h8,11-15,19H,2,5-7H2,1,3-4H3/t8-,11-,12+,13-,14+,15-,17-/m0/s1

InChIKey:
SLOXZTURMQKWSH-FWUMSREZSA-N

DeepSMILES:
CC=O)O[C@H]C[C@@H]O)C=C)[C@H][C@@]6C)CC[C@@H][C@@H]6OC=O)[C@H]5C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CCC3CC(=O)OC3C12

Scaffold Graph/Node level:
CC1CCCC2CCC3CC(O)OC3C12

Scaffold Graph level:
CC1CC2CCC3CCCC(C)C3C2C1

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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: 3.513

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Chemical structure download