Summary

IMPPAT Phytochemical identifier: IMPHY009014

Phytochemical name: Petasinine

Synonymous chemical names:
petasinine

External chemical identifiers:
CID:6440436, ChEBI:173729, FDASRS:5F7O38APH6

---

Chemical structure information

SMILES:
OC[C@H]1[C@H](CN2[C@H]1CCC2)OC(=O)/C(=CC)/C

InChI:
InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-12-7-14-6-4-5-11(14)10(12)8-15/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12+/m1/s1

InChIKey:
HQARVRYBUBTANR-JTPMTOLCSA-N

DeepSMILES:
OC[C@H][C@H]CN[C@H]5CCC5))))))OC=O)/C=CC))/C

Functional groups:
C/C=C(/C)C(=O)OC, CN(C)C, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCCN2C1

Scaffold Graph/Node level:
C1CC2CCCN2C1

Scaffold Graph level:
C1CC2CCCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrrolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids, Ornithine alkaloids

NP Classifier Class: Indolizidine alkaloids, Pyrrolizidine alkaloids

NP-Likeness score: 2.139

---

Chemical structure download