Summary

IMPPAT Phytochemical identifier: IMPHY014798

Phytochemical name: Albiflorin-3

Synonymous chemical names:
albiflorin-3

External chemical identifiers:
CID:5319464, MolPort-005-944-675

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Chemical structure information

SMILES:
COC(c1c(OC)ccc2c1oc(=O)cc2)C(C(=C)C)O

InChI:
InChI=1S/C16H18O5/c1-9(2)14(18)16(20-4)13-11(19-3)7-5-10-6-8-12(17)21-15(10)13/h5-8,14,16,18H,1H2,2-4H3

InChIKey:
DBPWCIPDCMVUFT-UHFFFAOYSA-N

DeepSMILES:
COCccOC))cccc6oc=O)cc6))))))))))CC=C)C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.69

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Chemical structure download