Summary

IMPPAT Phytochemical identifier: IMPHY002909

Phytochemical name: N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acid

Synonymous chemical names:
n-[[3-(beta-d-glucopyranosyloxy)-2,3-dihydro-2-oxo-1h-indol-3-yl]acetyl]a+

External chemical identifiers:
CID:25201824

---

Chemical structure information

SMILES:
OCC1OC(OC2(CC(=O)NC(C(=O)O)CC(=O)O)C(=O)Nc3c2cccc3)C(C(C1O)O)O

InChI:
InChI=1S/C20H24N2O12/c23-7-11-14(27)15(28)16(29)18(33-11)34-20(8-3-1-2-4-9(8)22-19(20)32)6-12(24)21-10(17(30)31)5-13(25)26/h1-4,10-11,14-16,18,23,27-29H,5-7H2,(H,21,24)(H,22,32)(H,25,26)(H,30,31)

InChIKey:
ANAVISFXAGVRIA-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCC=O)NCC=O)O))CC=O)O)))))))C=O)Ncc5cccc6))))))))))CCC6O))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2ccccc2C1OC1CCCCO1

Scaffold Graph/Node level:
OC1NC2CCCCC2C1OC1CCCCO1

Scaffold Graph level:
CC1CC2CCCCC2C1CC1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple oxindole alkaloids

NP-Likeness score: 1.124

---

Chemical structure download