BIAdb Toxiferine 3436

BIAdb Toxiferine 3436
Systematic (IUPAC) name
N/A
Identifiers
CAS number	?
ATC code	?
PubChem	5281411
Chemical data
Formula	C₄₀H₄₆N₄O₂+₂
Mol. mass	614.81884
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

[edit] Description

Strychnos toxifera

Neuromuscular blocking agent

*Molecular Weight

614.81884

*Exact Mass

614.362077

*Molecular Formula

C₄₀H₄₆N₄O₂+₂

*IUPAC NAME

N/A

*Canonical Smiles

C[N+]12CCC34C1CC(C(=CCO)C2)C5=CN6C7C(=CN(C53)C8=CC=CC=C48)C9CC1C7(CC[N+]1(CC9=CCO)C)C1=CC=CC=C16

*Isomeric Smiles

C[N@@+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6[C@H]4/C(=CN7[C@H]8/C(=C6)/[C@@H]9/C(=CCO)/C[N@+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)C)/[C@@H](C3)/C(=CCO)/C1)CC2

*XLogP

1.8

*Hydrogen bond donor

2

*Hydrogen bond acceptor

4

*Rotational Bond Count

2

*Topological Polar Surface Area

46.9