Summary

IMPPAT Phytochemical identifier: IMPHY007030

Phytochemical name: Dukunolide B

Synonymous chemical names:
dukunolide b

External chemical identifiers:
CID:73820466

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Chemical structure information

SMILES:
O=C1OC2(C3(C1O3)C(C)(C)C(=O)C1(C2(O)C2=C3C4(C1)OC4CCC3(C(OC2=O)c1cocc1)C)O)C

InChI:
InChI=1S/C26H26O10/c1-20(2)19(29)24(30)10-23-12(34-23)5-7-21(3)14(23)13(17(27)33-15(21)11-6-8-32-9-11)25(24,31)22(4)26(20)16(35-26)18(28)36-22/h6,8-9,12,15-16,30-31H,5,7,10H2,1-4H3

InChIKey:
CDCHBVSDWNDPOE-UHFFFAOYSA-N

DeepSMILES:
O=COCCC5O3))CC)C)C=O)CC6O)C=CCC6)OC3CCC7COC%11=O)))ccocc5))))))C))))))))))O)))))C

Functional groups:
CC(C)=O, CC12COC(=O)C1O2, CC1=C(C2(C)OC2C)CCOC1=O, CO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccoc2)C2CCC3OC34CC3C(=O)CC56OC5C(=O)OC6C3C1=C24

Scaffold Graph/Node level:
OC1CC23OC2C(O)OC3C2C1CC13OC1CCC1C(C4CCOC4)OC(O)C2C13

Scaffold Graph level:
CC1CC23CC2C(C)CC3C2C1CC13CC1CCC1C(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: 2.205

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Chemical structure download