Summary

IMPPAT Phytochemical identifier: IMPHY000360

Phytochemical name: Byakangelicin

Synonymous chemical names:
byakangelicin, byakangelicine

External chemical identifiers:
CID:10211, ChEMBL:CHEMBL508648, ChEBI:3250, ZINC:ZINC000000898098, FDASRS:LE80Z850I1, MolPort-006-069-353

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Chemical structure information

SMILES:
COc1c2ccoc2c(c2c1ccc(=O)o2)OC[C@H](C(O)(C)C)O

InChI:
InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1

InChIKey:
PKRPFNXROFUNDE-LLVKDONJSA-N

DeepSMILES:
COccccoc5ccc9ccc=O)o6))))))OC[C@H]CO)C)C))O

Functional groups:
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

NP-Likeness score: 1.69

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Chemical structure download