Summary

IMPPAT Phytochemical identifier: IMPHY013687

Phytochemical name: Retrofractamide D

Synonymous chemical names:
retrofractamide d

External chemical identifiers:
CID:131751424, ChEBI:174599, ZINC:ZINC000014685596

---

Chemical structure information

SMILES:
CC(CNC(=O)/C=C/C=C/CCC/C=C/c1ccc2c(c1)OCO2)C

InChI:
InChI=1S/C21H27NO3/c1-17(2)15-22-21(23)11-9-7-5-3-4-6-8-10-18-12-13-19-20(14-18)25-16-24-19/h5,7-14,17H,3-4,6,15-16H2,1-2H3,(H,22,23)/b7-5+,10-8+,11-9+

InChIKey:
QVKVGYVXAAXMSX-HJHGIKLDSA-N

DeepSMILES:
CCCNC=O)/C=C/C=C/CCC/C=C/cccccc6)OCO5))))))))))))))))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
C1CCC2OCOC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxoles

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 0.836

---

Chemical structure download