Summary

IMPPAT Phytochemical identifier: IMPHY013625

Phytochemical name: Eturunagarone

Synonymous chemical names:
eturunagarone

External chemical identifiers:
CID:101674022, ZINC:ZINC000014692088

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Chemical structure information

SMILES:
COC(CCc1c2OC(C)(C)C=Cc2c(c2c1occ(c2=O)c1ccc(cc1)O)O)(C)C

InChI:
InChI=1S/C26H28O6/c1-25(2,30-5)12-11-18-23-17(10-13-26(3,4)32-23)21(28)20-22(29)19(14-31-24(18)20)15-6-8-16(27)9-7-15/h6-10,13-14,27-28H,11-12H2,1-5H3

InChIKey:
VVRLXBDLBJILJZ-UHFFFAOYSA-N

DeepSMILES:
COCCCccOCC)C)C=Cc6ccc%10occc6=O))cccccc6))O))))))))))O)))))))))))C)C

Functional groups:
COC, 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: 2.305

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Chemical structure download