Summary

IMPPAT Phytochemical identifier: IMPHY000464

Phytochemical name: Isomargosinolide

Synonymous chemical names:
isomargosinolide

Chemical structure information

SMILES:
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@@H](C[C@H]3O[C@@H]2[C@@H]2[C@@H]3[C@]1(C)C=CC(=O)[C@@]3(C)CO2)C1=CC(=O)OC1O

InChI:
InChI=1S/C27H32O8/c1-12-13(14-9-19(30)35-24(14)31)8-15-20(12)27(4)16(10-18(29)32-5)25(2)7-6-17(28)26(3)11-33-21(22(25)26)23(27)34-15/h6-7,9,13,15-16,21-24,31H,8,10-11H2,1-5H3/t13-,15-,16-,21+,22-,23-,24?,25-,26-,27-/m1/s1

InChIKey:
JKKKCIDRWJBQJW-DCSJMUKMSA-N

DeepSMILES:
COC=O)C[C@H][C@]C)C=CC)[C@@H]C[C@H]5O[C@@H]8[C@@H][C@@H][C@]%12C)C=CC=O)[C@@]6C)CO9)))))))))))))C=CC=O)OC5O

Functional groups:
CC(C)=C(C)C, CC1=CC(=O)OC1O, CC=CC(C)=O, COC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2C=C3C(C2)OC2C3CC3C=CC(=O)C4COC2C34)CO1

Scaffold Graph/Node level:
OC1CC(C2CC3OC4C(CC5CCC(O)C6COC4C56)C3C2)CO1

Scaffold Graph level:
CC1CCC(C2CC3CC4C(CC5CCC(C)C6CCC4C56)C3C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 3.245

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Chemical structure download