Summary

IMPPAT Phytochemical identifier: IMPHY014553

Phytochemical name: 8-Acetoxy-5-hydroxyumbelliprenin

Synonymous chemical names:
8-acetoxy-5-hydroxyumbelliprenin

External chemical identifiers:
CID:101405001

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Chemical structure information

SMILES:
CC(=O)OC(/C(=C/C(C/C(=C/COc1cccc2c1oc(=O)cc2)/C)O)/C)CC=C(C)C

InChI:
InChI=1S/C26H32O6/c1-17(2)9-11-23(31-20(5)27)19(4)16-22(28)15-18(3)13-14-30-24-8-6-7-21-10-12-25(29)32-26(21)24/h6-10,12-13,16,22-23,28H,11,14-15H2,1-5H3/b18-13+,19-16+

InChIKey:
STBYJWOIDOZITH-VMTWLGHMSA-N

DeepSMILES:
CC=O)OC/C=C/CC/C=C/COcccccc6oc=O)cc6)))))))))))))/C)))O)))/C))CC=CC)C

Functional groups:
C/C=C(/C)C, CC=C(C)C, CO, COC(C)=O, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.934

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Chemical structure download