Summary

IMPPAT Phytochemical identifier: IMPHY003357

Phytochemical name: Archangelin

Synonymous chemical names:
archangelin

External chemical identifiers:
CID:177156, ChEBI:174542, ZINC:ZINC000005766405

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Chemical structure information

SMILES:
O=c1ccc2c(o1)cc1c(c2OCC2=C(C)CC(CC2)(C)C)cco1

InChI:
InChI=1S/C21H22O4/c1-13-11-21(2,3)8-6-14(13)12-24-20-15-4-5-19(22)25-18(15)10-17-16(20)7-9-23-17/h4-5,7,9-10H,6,8,11-12H2,1-3H3

InChIKey:
NETRCGJRLNZPCW-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cccc6OCC=CC)CCCC6))C)C))))))))cco5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2c(OCC3=CCCCC3)c3ccoc3cc2o1

Scaffold Graph/Node level:
OC1CCC2C(CC3OCCC3C2OCC2CCCCC2)O1

Scaffold Graph level:
CC1CCC2C(C1)CC1CCCC1C2CCC1CCCCC1

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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: 1.153

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Chemical structure download