Summary

IMPPAT Phytochemical identifier: IMPHY013266

Phytochemical name: Isabelin

Synonymous chemical names:
isabelin

External chemical identifiers:
CID:15559771, ZINC:ZINC000238777653

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Chemical structure information

SMILES:
C/C/1=C/CCC2=C[C@H]([C@H]3[C@H](C1)OC(=O)C3=C)OC2=O

InChI:
InChI=1S/C15H16O4/c1-8-4-3-5-10-7-12(19-15(10)17)13-9(2)14(16)18-11(13)6-8/h4,7,11-13H,2-3,5-6H2,1H3/b8-4-/t11-,12+,13+/m0/s1

InChIKey:
VCMZMMIHEOEXSR-YIKYYIFRSA-N

DeepSMILES:
C/C=C/CCC=C[C@H][C@H][C@H]C%10)OC=O)C5=C))))))OC5=O

Functional groups:
C/C=C(C)C, C=C1CCOC1=O, CC1=CCOC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC=CCCC3=CC(OC3=O)C12

Scaffold Graph/Node level:
CC1C(O)OC2CCCCCC3CC(OC3O)C21

Scaffold Graph level:
CC1CC2CC1CCCCCC1CC(C)C(C)C12

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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: Germacrane sesquiterpenoids

NP-Likeness score: 3.257

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Chemical structure download