Summary

IMPPAT Phytochemical identifier: IMPHY011526

Phytochemical name: Compositolide

Synonymous chemical names:
compositolide, salannolide

External chemical identifiers:
CID:76309326, ChEMBL:CHEMBL2288872

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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@@H](OC(=O)/C(=C/C)/C)C[C@H]([C@@]3(C)CO2)OC(=O)C

InChI:
InChI=1S/C34H44O11/c1-9-15(2)30(38)44-23-13-22(42-17(4)35)32(5)14-41-27-28(32)33(23,6)21(12-24(36)40-8)34(7)26-16(3)18(10-20(26)43-29(27)34)19-11-25(37)45-31(19)39/h9,11,18,20-23,25,27-29,37H,10,12-14H2,1-8H3/b15-9+/t18-,20-,21-,22-,23+,25?,27-,28+,29-,32-,33+,34-/m1/s1

InChIKey:
FVEVYGNIVRCALL-HTFNIQLJSA-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@@H]OC=O)/C=C/C))/C))))C[C@H][C@@]6C)CO9)))OC=O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC=C1C1C=C2C(C1)OC1C2CC2CCCC3COC1C32

Scaffold Graph/Node level:
OC1OCCC1C1CC2OC3C(CC4CCCC5COC3C54)C2C1

Scaffold Graph level:
CC1CCCC1C1CC2CC3C(CC4CCCC5CCC3C54)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 3.397

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Chemical structure download