Summary

IMPPAT Phytochemical identifier: IMPHY008426

Phytochemical name: Losbanine

Synonymous chemical names:
6,7-seco-6-norangustilobine b(losbanine), losbanine

External chemical identifiers:
CID:101589339

---

Chemical structure information

SMILES:
OC(=O)[C@]1(COCC=C2[C@@H]1CCNC2)c1cc2c([nH]1)cccc2

InChI:
InChI=1S/C18H20N2O3/c21-17(22)18(16-9-12-3-1-2-4-15(12)20-16)11-23-8-6-13-10-19-7-5-14(13)18/h1-4,6,9,14,19-20H,5,7-8,10-11H2,(H,21,22)/t14-,18-/m0/s1

InChIKey:
NCJBMKOLGAKGTI-KSSFIOAISA-N

DeepSMILES:
OC=O)[C@]COCC=C[C@@H]7CCNC6))))))))))cccc[nH]5)cccc6

Functional groups:
CC(=O)O, CC=C(C)C, CNC, COC, c[nH]c

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CNCCC2C(c2cc3ccccc3[nH]2)COC1

Scaffold Graph/Node level:
C1CCC2NC(C3COCCC4CNCCC43)CC2C1

Scaffold Graph level:
C1CCC2CC(C3CCCCC4CCCCC43)CC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 1.16

---

Chemical structure download