Natural Product (NP) Details

General Information of the NP (ID: NP5254)
Name
d-tubocurarine
Synonyms
tubocurarine; d-Tubocurarine; Tubocurarin; Tubocurarine chloride; (+)-Tubocurarine; Tubocurarinum; Delacurarine; Tubarine; Isoquinoline alkaloid; 57-95-4; D-Tubocurarine chloride; UNII-W9YXS298BM; CHEBI:9774; (+)-Tubocurarine chloride; 7',12'-Dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraranium; W9YXS298BM; 6989-98-6; Jexin; (+) Tubocurarine; (1S,16R)-9,21-dihydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{18,22}.0^{27,31}.0^{16,34}]hexatriaconta-3,5,8,10,12(34),18(33),19,21,24(32),25,27(31),35-dodecaen-15-ium; 7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraran-2'-ium; NCGC00163242-01; HSDB 2152; Tubocurarine, (+)-; Spectrum_001966; SpecPlus_000475; Spectrum2_001335; Spectrum3_001095; Spectrum4_001922; Spectrum5_000685; Epitope ID:174836; dimethoxy(trimethyl)[?]diol; BSPBio_002770; KBioGR_002264; KBioSS_002526; MLS003882581; DivK1c_006571; SCHEMBL121375; SPBio_001489; CHEMBL339427; GTPL2294; DTXSID0048393; KBio1_001515; KBio2_002518; KBio2_005086; KBio2_007654; KBio3_001990; HMS2089C06; ZINC3978083; BDBM50366799; PDSP1_001485; PDSP2_001469; Tubocuraranium, 7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyl-; DB01199; SDCCGMLS-0066631.P001; NCGC00163242-02; NCGC00178480-01; 13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolinium, 2,3,13a,14,15,16,25,25a-octahydro-9,19-dihydroxy-18,29-dimethoxy-1,14,14-trimethyl-, (13aR-(13aR*,25aS*))-; SMR002533646; SBI-0052455.P002; C07547; AB00053831-03; AB00053831_04; Q421268; SR-05000001878-4; BRD-K99621550-003-03-4; 13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolinium, 2,3,13a,14,15,16,25,25a-octahydro-9,19-dihydroxy-18,29-dimethoxy-1,14,14-trimethyl-, (13aR,25aS)-
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Species Origin Chondrodendron tomentosum ...     Click to Show/Hide
Chondrodendron tomentosum
Kingdom: Viridiplantae
Phylum: Streptophyta
Class: Magnoliopsida
Order: Ranunculales
Family: Menispermaceae
Genus: Chondrodendron
Species: Chondrodendron tomentosum
Disease Corneal disease [ICD-11: 9A78] Approved [1]
Structure
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2D MOL

3D MOL

ADMET Property
Absporption
Caco-2 Permeability
 -5.594
 
MDCK Permeability
 -5.015
 
PAMPA
 - - -
 
HIA
 - -
 
Distribution
VDss
 -0.377
 
PPB
 47.8%
 
BBB
 - - -
 
Metabolism
CYP1A2 inhibitor
 - - -
CYP1A2 substrate
 +++
CYP2C19 inhibitor
 - - -
CYP2C19 substrate
 +++
CYP2C9 inhibitor
 - - -
CYP2C9 substrate
 +
CYP2D6 inhibitor
 - - -
CYP2D6 substrate
 +++
CYP3A4 inhibitor
 - - -
CYP3A4 substrate
 +
CYP2B6 inhibitor
 ++
CYP2B6 substrate
 ++
CYP2C8 inhibitor
 - - -
HLM Stability
 - - -
 
Excretion
CLplasma
 3.91
 
T1/2
 2.877
Toxicity
DILI
 - - -
 
Rat Oral Acute Toxicity
 +++
 
FDAMDD
 +++
 
Respiratory
 +++
 
Human Hepatotoxicity
 - -
 
Ototoxicity
 - -
 
Drug-induced Nephrotoxicity
 - -
 
Drug-induced Neurotoxicity
 ++
 
Hematotoxicity
 - - -
 
Genotoxicity
 ++
 
Tips: 1. For the classification endpoints, the prediction probability values are transformed into six symbols: 0-0.1 (- - -), 0.1-0.3 (- -), 0.3-0.5 (-), 0.5-0.7 (+), 0.7-0.9 (++), and 0.9-1.0 (+++). 2. Additionally, the corresponding relationships of the three labels are as follows: excellent; medium; poor.
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Formula
C37H41N2O6+
PubChem CID
6000
Canonical SMILES
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC
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
CAS Number
CAS 57-95-4
ChEBI ID
CHEBI:9774
Herb ID
HBIN024533
TTD Drug ID
D05HSC
Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally
    α. A List of Drug(s) Whose Efficacy can be Enhanced by This NP
          Vecuronium      Tonus and reflex abnormality     Click to Show/Hide the Molecular Data of This Drug
                 Achieving Therapeutic Synergy     Click to Show/Hide
                    Representative Experiment Reporting the Effect of This Combination [2]
                    Detail(s)  Combination Info  click to show the detail info of this combination
                    In-vivo Model Clinical trial
                    Experimental
                    Result(s)		 Combination of vecuronium plus d-tubocurarine to be significantly more potent than would be expected from a simple additive effect of the individual drugs given alone.
Target and Pathway
Target(s) Neuronal acetylcholine receptor alpha-2 (CHRNA2)  Molecule Info  [3]
KEGG Pathway Neuroactive ligand-receptor interaction Click to Show/Hide
Panther Pathway Nicotinic acetylcholine receptor signaling pathway Click to Show/Hide
Reactome Highly calcium permeable postsynaptic nicotinic acetylcholine receptors Click to Show/Hide
2 Highly calcium permeable nicotinic acetylcholine receptors
WikiPathways Neurotransmitter Receptor Binding And Downstream Transmission In The Postsynaptic Cell Click to Show/Hide
References
Reference 1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2294).
Reference 2 Vecuronium and d-tubocurarine combination: potentiation of effect. Anesth Analg. 1985 Jul;64(7):711-4.
Reference 3 Pharmacological characteristics of the inhibition of nondepolarizing neuromuscular blocking agents at human adult muscle nicotinic acetylcholine receptor. Anesthesiology. 2009 Jun;110(6):1244-52.
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