Summary

IMPPAT Phytochemical identifier: IMPHY009638

Phytochemical name: Dukunolide E

Synonymous chemical names:
dukunolide e

External chemical identifiers:
CID:131751857

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Chemical structure information

SMILES:
O=C1CC2C(O1)(C)C1(O)C3=C4C5(CC1(C(=O)C2(C)C)O)OC5CCC4(C(OC3=O)c1cocc1)C

InChI:
InChI=1S/C26H28O9/c1-21(2)13-9-15(27)35-23(13,4)26(31)16-17-22(3,18(33-19(16)28)12-6-8-32-10-12)7-5-14-24(17,34-14)11-25(26,30)20(21)29/h6,8,10,13-14,18,30-31H,5,7,9,11H2,1-4H3

InChIKey:
HQKQACOUFFEUAD-UHFFFAOYSA-N

DeepSMILES:
O=CCCCO5)C)CO)C=CCCC6C=O)C%10C)C)))O)))OC3CCC7COC%11=O)))ccocc5))))))C

Functional groups:
CC(C)=O, CC1=C(C2(C)OC2C)CCOC1=O, CO, COC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC(=O)C3CC45OC4CCC4C5=C(C(=O)OC4c4ccoc4)C3C2O1

Scaffold Graph/Node level:
OC1CC2CC(O)C3CC45OC4CCC4C(C6CCOC6)OC(O)C(C3C2O1)C45

Scaffold Graph level:
CC1CC2CC(C)C3CC45CC4CCC4C(C6CCCC6)CC(C)C(C3C2C1)C45

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.38

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Chemical structure download