IMPPAT Phytochemical information: 
Tubocurarine chloride
Tubocurarine chloride
Summary

SMILES: COc1cc2CCN([C@@H]3c2cc1Oc1cc(ccc1O)C[C@@H]1c2c(CC[N+]1(C)C)cc(c(c2Oc1ccc(C3)cc1)O)OC)C
InChI: InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1
InChIKey: JFJZZMVDLULRGK-URLMMPGGSA-O
DeepSMILES: COcccCCN[C@@H]c6cc%10Occcccc6O))))C[C@@H]ccCC[N+]6C)C))))cccc6OccccC%22)cc6))))))))O))OC))))))))))))))))C
Scaffold Graph/Node/Bond level: c1cc2cc(c1)Oc1ccc3c(c1)C(Cc1ccc(cc1)Oc1cccc4c1C(C2)[NH2+]CC4)NCC3
Scaffold Graph/Node level: C1CC2CC(C1)OC1CCC3CCNC(CC4CCC(CC4)OC4CCCC5CCNC(C2)C54)C3C1
Scaffold Graph level: C1CC2CC(C1)CC1CCCC3CCCC(CC4CCC(CC4)CC4CCCC5CCC(C2)CC54)C31
Functional groups: CN(C)C; C[N+](C)(C)C; cO; cOC; cOc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Ethers
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Tetrahydroisoquinoline alkaloids|Isoquinoline alkaloids
Synonymous chemical names:
d-tubocurarine, tubocurarine
External chemical identifiers:
CID:6000; ChEMBL:CHEMBL339427; ChEBI:9774; ZINC:ZINC000003978083; FDASRS:W9YXS298BM; SureChEMBL:SCHEMBL121375
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Tubocurarine chloride
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 609.74
Log P RDKit 6.7
Topological polar surface area (Å2) RDKit 80.62
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 37
Number of heavy atoms RDKit 45
Number of heteroatoms RDKit 8
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.05
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 24
Number of sp3 hybridized carbon atoms RDKit 13
Shape complexity RDKit 0.35
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 4
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 4
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 4
Total number of rings RDKit 8
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 8
Tubocurarine chloride
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 4
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.2449
Tubocurarine chloride
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Insoluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.74
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 1.0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
Tubocurarine chloride
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000264381BCHE958
ENSP00000264773KCNN2967
ENSP00000303211ACHE937
ENSP00000319984CHRM2902
ENSP00000334854ZACN723
ENSP00000347754HTR3A940
ENSP00000385026CHRNA2910
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.