Summary

IMPPAT Phytochemical identifier: IMPHY010589

Phytochemical name: Asperglaucide

Synonymous chemical names:
asperglaucide, aurantiamide acetate

External chemical identifiers:
CID:10026486, ChEMBL:CHEMBL4071910, ZINC:ZINC000013374325, SureChEMBL:SCHEMBL4357298, MolPort-035-705-645

---

Chemical structure information

SMILES:
CC(=O)OC[C@@H](NC(=O)[C@@H](NC(=O)c1ccccc1)Cc1ccccc1)Cc1ccccc1

InChI:
InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25-/m0/s1

InChIKey:
VZPAURMDJZOGHU-DQEYMECFSA-N

DeepSMILES:
CC=O)OC[C@@H]NC=O)[C@@H]NC=O)cccccc6))))))))Ccccccc6))))))))))Ccccccc6

Functional groups:
CNC(C)=O, COC(C)=O, cC(=O)NC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(NC(Cc1ccccc1)C(=O)NCCc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(NC(CC1CCCCC1)C(O)NCCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC(CC1CCCCC1)C(C)CCCC1CCCCC1)C1CCCCC1

---

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: Amino acids and Peptides

NP Classifier Superclass: Small peptides

NP Classifier Class: Dipeptides

NP-Likeness score: 0.014

---

Chemical structure download