Summary

IMPPAT Phytochemical identifier: IMPHY006927

Phytochemical name: Lasioerin

Synonymous chemical names:
lasioerin

External chemical identifiers:
CID:85976174, ZINC:ZINC000015222045

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Chemical structure information

SMILES:
O=c1ccc2c(o1)cc1c(c2)c2c(o1)cc1c(c2)ccc(=O)o1

InChI:
InChI=1S/C18H8O5/c19-17-3-1-9-5-11-12-6-10-2-4-18(20)23-14(10)8-16(12)21-15(11)7-13(9)22-17/h1-8H

InChIKey:
AWAIQKLPNLKRRV-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cccc6)cco5)cccc6)ccc=O)o6

Functional groups:
c=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3c(cc2o1)oc1cc2oc(=O)ccc2cc13

Scaffold Graph/Node level:
OC1CCC2CC3C(CC2O1)OC1CC2OC(O)CCC2CC13

Scaffold Graph level:
CC1CCC2CC3C(CC2C1)CC1CC2CC(C)CCC2CC13

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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: 0.325

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Chemical structure download