Summary

IMPPAT Phytochemical identifier: IMPHY013680

Phytochemical name: Neoherculin

Synonymous chemical names:
echinacein, neoherculin

External chemical identifiers:
CID:131751109, ChEBI:173761, ZINC:ZINC000015146193

---

Chemical structure information

SMILES:
C/C=CC=CC=C/CC/C=C/C(=O)NCC(C)C

InChI:
InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,17,18)/b5-4-,7-6+,9-8-,13-12+

InChIKey:
SBXYHCVXUCYYJT-JRNWQWJGSA-N

DeepSMILES:
C/C=CC=CC=C/CC/C=C/C=O)NCCC)C

Functional groups:
C/C=C/C(=O)NC, C/C=CC=CC=C/C

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboximidic acids and derivatives

ClassyFire Subclass: Carboximidic acids

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty amides

NP Classifier Class: N-acyl amines

NP-Likeness score: 1.13

---

Chemical structure download