Summary

IMPPAT Phytochemical identifier: IMPHY003161

Phytochemical name: Byakangelicol

Synonymous chemical names:
byakangelicol

External chemical identifiers:
CID:3055167, ChEMBL:CHEMBL1934196, ChEBI:80800, ZINC:ZINC000013380841, MolPort-039-052-334

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Chemical structure information

SMILES:
COc1c2ccoc2c(c2c1ccc(=O)o2)OC[C@H]1OC1(C)C

InChI:
InChI=1S/C17H16O6/c1-17(2)11(23-17)8-21-16-14-10(6-7-20-14)13(19-3)9-4-5-12(18)22-15(9)16/h4-7,11H,8H2,1-3H3/t11-/m1/s1

InChIKey:
ORBITTMJKIGFNH-LLVKDONJSA-N

DeepSMILES:
COccccoc5ccc9ccc=O)o6))))))OC[C@H]OC3C)C

Functional groups:
C[C@H]1OC1(C)C, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3ccoc3c(OCC3CO3)c2o1

Scaffold Graph/Node level:
OC1CCC2CC3CCOC3C(OCC3CO3)C2O1

Scaffold Graph level:
CC1CCC2CC3CCCC3C(CCC3CC3)C2C1

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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: 1.935

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Chemical structure download