Summary

IMPPAT Phytochemical identifier: IMPHY000970

Phytochemical name: Borreline

Synonymous chemical names:
borreline

External chemical identifiers:
CID:441996, ChEBI:3154

---

Chemical structure information

SMILES:
C=C[C@@]1(C)CC(=N[C@@H]1C(=O)c1c[nH]c2c1cccc2)C

InChI:
InChI=1S/C17H18N2O/c1-4-17(3)9-11(2)19-16(17)15(20)13-10-18-14-8-6-5-7-12(13)14/h4-8,10,16,18H,1,9H2,2-3H3/t16-,17+/m1/s1

InChIKey:
WQTYIKZACFUZJB-SJORKVTESA-N

DeepSMILES:
C=C[C@@]C)CC=N[C@@H]5C=O)cc[nH]cc5cccc6))))))))))))C

Functional groups:
C=CC, CC(C)=NC, cC(C)=O, c[nH]c

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1c[nH]c2ccccc12)C1CCC=N1

Scaffold Graph/Node level:
OC(C1CCCN1)C1CNC2CCCCC21

Scaffold Graph level:
CC(C1CCCC1)C1CCC2CCCCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Indoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: 0.406

---

Chemical structure download