Summary

IMPPAT Phytochemical identifier: IMPHY003862

Phytochemical name: Pangelin

Synonymous chemical names:
7h-furo(3,2-g)(1)benzopyran-7-one, 4-((2-hydroxy-3-methyl-3-butenyl)oxy)-, (r)-, pangelin

External chemical identifiers:
CID:44144315, ChEMBL:CHEMBL1870203

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Chemical structure information

SMILES:
O=c1ccc2c(o1)cc1c(c2OC[C@@H](C(=C)C)O)cco1

InChI:
InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,12,17H,1,8H2,2H3/t12-/m0/s1

InChIKey:
BVMOMQJYQYBMKL-LBPRGKRZSA-N

DeepSMILES:
O=ccccco6)cccc6OC[C@@H]C=C)C))O)))))cco5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3ccoc3cc2o1

Scaffold Graph/Node level:
OC1CCC2CC3CCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Simple coumarins

NP-Likeness score: 1.743

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Chemical structure download