Summary

IMPPAT Phytochemical identifier: IMPHY015005

Phytochemical name: 1-Penten-3-ol, 4-amino-1-phenyl-, (1E,3R,4S)-

Synonymous chemical names:
merucathine

External chemical identifiers:
CID:5459034, MolPort-046-153-879

---

Chemical structure information

SMILES:
O[C@@H]([C@@H](N)C)/C=C/c1ccccc1

InChI:
InChI=1S/C11H15NO/c1-9(12)11(13)8-7-10-5-3-2-4-6-10/h2-9,11,13H,12H2,1H3/b8-7+/t9-,11+/m0/s1

InChIKey:
MSCXFOZFDVCLHC-PRXIFDQHSA-N

DeepSMILES:
O[C@@H][C@@H]N)C))/C=C/cccccc6

Functional groups:
CN, CO, c/C=C/C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamyl alcohols

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Phenylalanine-derived alkaloids

NP-Likeness score: 0.959

---

Chemical structure download