Summary

IMPPAT Phytochemical identifier: IMPHY000431

Phytochemical name: Glaucolide E

Synonymous chemical names:
glaucolide e

External chemical identifiers:
CID:101218858

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Chemical structure information

SMILES:
CC(=O)OCC1=C2[C@@H](C/C(=C[C@H](C[C@@]3([C@@H]([C@H]2OC1=O)O3)C)OC(=O)C)/C)OC(=O)C(=C)C

InChI:
InChI=1S/C23H28O9/c1-11(2)21(26)30-17-8-12(3)7-15(29-14(5)25)9-23(6)20(32-23)19-18(17)16(22(27)31-19)10-28-13(4)24/h7,15,17,19-20H,1,8-10H2,2-6H3/b12-7-/t15-,17-,19+,20-,23-/m1/s1

InChIKey:
SRMBMFNQVJKFFX-FTJHWHSRSA-N

DeepSMILES:
CC=O)OCC=C[C@@H]C/C=C[C@H]C[C@@][C@@H][C@H]%10OC%13=O))))O3))C)))OC=O)C)))))/C)))OC=O)C=C)C

Functional groups:
C/C(C)=CC, C=C(C)C(=O)OC, CC(=O)OC, CC1=C(C)COC1=O, COC(C)=O, C[C@@]1(C)O[C@@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCC=CCCC3OC3C2O1

Scaffold Graph/Node level:
OC1CC2CCCCCCC3OC3C2O1

Scaffold Graph level:
CC1CC2CCCCCCC3CC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 2.623

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Chemical structure download