Summary

IMPPAT Phytochemical identifier: IMPHY007028

Phytochemical name: Dukunolide A

Synonymous chemical names:
dukunolide a

External chemical identifiers:
CID:73820465, ChEBI:172707

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Chemical structure information

SMILES:
O=C1OC2(C3(C1O3)C(C)(C)C(=O)C1(C2(O)C2=C3C(=CCCC3(C(OC2=O)c2cocc2)C)C1)O)C

InChI:
InChI=1S/C26H26O9/c1-21(2)20(29)24(30)10-12-6-5-8-22(3)14(12)15(18(27)33-16(22)13-7-9-32-11-13)25(24,31)23(4)26(21)17(34-26)19(28)35-23/h6-7,9,11,16-17,30-31H,5,8,10H2,1-4H3

InChIKey:
BATTZJIKLZSIAU-UHFFFAOYSA-N

DeepSMILES:
O=COCCC5O3))CC)C)C=O)CC6O)C=CC=CCCC6COC%10=O)))ccocc5))))))C)))))C6)))))O)))))C

Functional groups:
CC(C)=O, CC12COC(=O)C1O2, CC=C(C)C1=C(C)C(=O)OCC1, CO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccoc2)C2CCC=C3CC4C(=O)CC56OC5C(=O)OC6C4C1=C32

Scaffold Graph/Node level:
OC1CC23OC2C(O)OC3C2C1CC1CCCC3C(C4CCOC4)OC(O)C2C13

Scaffold Graph level:
CC1CC23CC2C(C)CC3C2C1CC1CCCC3C(C4CCCC4)CC(C)C2C13

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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: 2.134

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Chemical structure download