Summary

IMPPAT Phytochemical identifier: IMPHY000391

Phytochemical name: Indaquassin E

Synonymous chemical names:
indaquassin e

External chemical identifiers:
CID:101046539, ZINC:ZINC000255248439

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Chemical structure information

SMILES:
C/C=C(/C(=O)O[C@@H]1[C@H]2[C@H](C)C[C@@H](C(=O)[C@]2(C)[C@@H]2[C@]34[C@@H]1OC(=O)[C@@H]([C@@]4(O)[C@](OC3)([C@H]([C@@H]2O)O)C)O)O)C

InChI:
InChI=1S/C25H34O11/c1-6-9(2)20(31)35-14-12-10(3)7-11(26)16(28)22(12,4)15-13(27)17(29)23(5)25(33)18(30)21(32)36-19(14)24(15,25)8-34-23/h6,10-15,17-19,26-27,29-30,33H,7-8H2,1-5H3/b9-6+/t10-,11+,12-,13-,14-,15-,17+,18+,19-,22+,23-,24+,25-/m1/s1

InChIKey:
NSKFPPJEVXTEEZ-WNEQCNPNSA-N

DeepSMILES:
C/C=C/C=O)O[C@@H][C@H][C@H]C)C[C@@H]C=O)[C@]6C)[C@@H][C@@][C@@H]%10OC=O)[C@@H][C@@]6O)[C@]OC9))[C@H][C@@H]%10O))O))C)))O)))))))))O))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CCC4C5C(=O)CCCC5CC(O1)C24CO3

Scaffold Graph/Node level:
OC1CC2C3CCC4C5C(O)CCCC5CC(O1)C24CO3

Scaffold Graph level:
CC1CC2CC3CCCC(C)C3C3CCC4CCC23C4C1

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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: Triterpenoids

NP Classifier Class: Quassinoids

NP-Likeness score: 3.281

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Chemical structure download