Summary

IMPPAT Phytochemical identifier: IMPHY006786

Phytochemical name: Margosinolide

Synonymous chemical names:
margosinolide

Chemical structure information

SMILES:
COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)C2=CC(OC2=O)O)[C@H]2[C@@H]3[C@]1(C)C=CC(=O)[C@@]3(C)CO2

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/h6-7,9,13,15-16,19,21-23,30H,8,10-11H2,1-5H3/t13-,15-,16-,19?,21-,22-,23-,25-,26-,27-/m1/s1

InChIKey:
LUGYVZIXJLEPQF-CNNNJUAPSA-N

DeepSMILES:
COC=O)C[C@H][C@@]C)[C@H]O[C@H]C5=CC)[C@@H]C5)C=CCOC5=O)))O)))))))))[C@H][C@@H][C@]6C)C=CC=O)[C@@]6C)CO9

Functional groups:
CC(C)=C(C)C, CC1=CC(O)OC1=O, CC=CC(C)=O, COC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC=C1C1C=C2C(C1)OC1C2CC2C=CC(=O)C3COC1C23

Scaffold Graph/Node level:
OC1CCC2CC3C4CC(C5CCOC5O)CC4OC3C3OCC1C23

Scaffold Graph level:
CC1CCCC1C1CC2CC3C(CC4CCC(C)C5CCC3C45)C2C1

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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: 3.144

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Chemical structure download