Summary

IMPPAT Phytochemical identifier: IMPHY003890

Phytochemical name: Isozaluzanin C

Synonymous chemical names:
isozaluzanin, isozaluzanin c

External chemical identifiers:
CID:470970, ChEMBL:CHEMBL461700, ChEBI:81375, ZINC:ZINC000000898752, SureChEMBL:SCHEMBL17214374

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Chemical structure information

SMILES:
O[C@@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C

InChI:
InChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14,16H,1-6H2/t10-,11-,12+,13-,14-/m0/s1

InChIKey:
XFVLNEYIZGZDHP-HPCHECBXSA-N

DeepSMILES:
O[C@@H]C[C@@H][C@H]C5=C))[C@H]OC=O)C=C)[C@@H]5CCC%10=C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12

Scaffold Graph/Node level:
CC1CCC2C(C)C(O)OC2C2C(C)CCC12

Scaffold Graph level:
CC1CC2C(CCC(C)C3CCC(C)C32)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: 3.629

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Chemical structure download