Summary

IMPPAT Phytochemical identifier: IMPHY007687

Phytochemical name: Brachyamide A

Synonymous chemical names:
brachyamide a

External chemical identifiers:
CID:14162525, ZINC:ZINC000013378948

---

Chemical structure information

SMILES:
O=C(N1CCCC1)/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2

InChI:
InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2/b8-6+,13-9+,14-10+

InChIKey:
CLVADUMCAXEPEK-NQWJBOIKSA-N

DeepSMILES:
O=CNCCCC5)))))/C=C/C=C/CCCCCC/C=C/cccccc6)OCO5

Functional groups:
C/C=C/C=C/C(=O)N(C)C, c/C=C/C, c1cOCO1

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=CC=CCCCCCCC=Cc1ccc2c(c1)OCO2)N1CCCC1

Scaffold Graph/Node level:
OC(CCCCCCCCCCCCC1CCC2OCOC2C1)N1CCCC1

Scaffold Graph level:
CC(CCCCCCCCCCCCC1CCC2CCCC2C1)C1CCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Piperidine alkaloids

NP-Likeness score: 0.649

---

Chemical structure download