Summary

IMPPAT Phytochemical identifier: IMPHY008491

Phytochemical name: Gaillardin

Synonymous chemical names:
gaillardin

External chemical identifiers:
CID:267247, ChEMBL:CHEMBL490386, ChEBI:5240, ZINC:ZINC000004098105

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Chemical structure information

SMILES:
CC(=O)O[C@H]1C[C@@]([C@H]2[C@H]1C(=C[C@H]1[C@H](C2)C(=C)C(=O)O1)C)(C)O

InChI:
InChI=1S/C17H22O5/c1-8-5-13-11(9(2)16(19)22-13)6-12-15(8)14(21-10(3)18)7-17(12,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3/t11-,12-,13+,14+,15-,17-/m1/s1

InChIKey:
UTPGJEROJZHISI-DFGCRIRUSA-N

DeepSMILES:
CC=O)O[C@H]C[C@@][C@H][C@H]5C=C[C@H][C@H]C7)C=C)C=O)O5))))))C))))C)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C=CC3CCCC3CC12

Scaffold Graph/Node level:
CC1C(O)OC2CCC3CCCC3CC21

Scaffold Graph level:
CC1CC2CCC3CCCC3CC2C1C

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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: 3.397

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Chemical structure download