Summary

IMPPAT Phytochemical identifier: IMPHY006089

Phytochemical name: Auriculin

Synonymous chemical names:
auriculin

External chemical identifiers:
CID:5491651, SureChEMBL:SCHEMBL669210

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Chemical structure information

SMILES:
COc1ccc(c(c1)O)c1coc2c(c1=O)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C

InChI:
InChI=1S/C26H26O6/c1-14(2)6-8-18-24-17(10-11-26(3,4)32-24)22(28)21-23(29)19(13-31-25(18)21)16-9-7-15(30-5)12-20(16)27/h6-7,9-13,27-28H,8H2,1-5H3

InChIKey:
VQGWUEFARIAFPF-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)O))ccoccc6=O))cO)ccc6CC=CC)C)))))OCC=C6))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC3OCCCC3CC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 2.48

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Chemical structure download