Summary

IMPPAT Phytochemical identifier: IMPHY005050

Phytochemical name: Isolinderalactone

Synonymous chemical names:
isolinderalactone

External chemical identifiers:
CID:5318587, ChEMBL:CHEMBL1927943, ChEBI:69073, ZINC:ZINC000013532023

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Chemical structure information

SMILES:
C=C[C@@]1(C)Cc2occ(c2[C@H]2[C@@H]1C(=C)C(=O)O2)C

InChI:
InChI=1S/C15H16O3/c1-5-15(4)6-10-11(8(2)7-17-10)13-12(15)9(3)14(16)18-13/h5,7,12-13H,1,3,6H2,2,4H3/t12-,13-,15-/m0/s1

InChIKey:
VXZIFOKTSURLNL-YDHLFZDLSA-N

DeepSMILES:
C=C[C@@]C)Ccoccc5[C@H][C@@H]9C=C)C=O)O5))))))C

Functional groups:
C=C1CCOC1=O, C=CC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2c3ccoc3CCC12

Scaffold Graph/Node level:
CC1C(O)OC2C3CCOC3CCC12

Scaffold Graph level:
CC1CC2C3CCCC3CCC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Elemane sesquiterpenoids

NP-Likeness score: 3.129

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Chemical structure download