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Trimethidinium methosulfate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID a493933b-ba1e-4c4a-8379-a2f3b7fc8a0e
Taxonomy Organoheterocyclic compounds > Azepanes
IUPAC Name methyl sulfate;trimethyl-[3-(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)propyl]azanium
SMILES (Canonical) CC1(C2CCC1(C[N+](C2)(C)CCC[N+](C)(C)C)C)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-]
SMILES (Isomeric) CC1(C2CCC1(C[N+](C2)(C)CCC[N+](C)(C)C)C)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-]
InChI InChI=1S/C17H36N2.2CH4O4S/c1-16(2)15-9-10-17(16,3)14-19(7,13-15)12-8-11-18(4,5)6;2*1-5-6(2,3)4/h15H,8-14H2,1-7H3;2*1H3,(H,2,3,4)/q+2;;/p-2
InChI Key ZOSQTCOGKFRDET-UHFFFAOYSA-L
Popularity 21 references in papers

Physical and Chemical Properties

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Molecular Formula C19H42N2O8S2
Molecular Weight 490.70 g/mol
Exact Mass 490.23825865 g/mol
Topological Polar Surface Area (TPSA) 150.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 1.17
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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Camphidonium
Ostensin
Euprex
Trimethidinium methosulfate [INN]
TRIMETHIDINIUM METHOSULPHATE
EINECS 237-994-2
HA 106
UNII-C1O32IJ4HS
WY-1395
C1O32IJ4HS
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Trimethidinium methosulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7262 72.62%
Caco-2 + 0.7645 76.45%
Blood Brain Barrier + 0.7608 76.08%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Plasma membrane 0.5303 53.03%
OATP2B1 inhibitior - 0.8511 85.11%
OATP1B1 inhibitior + 0.9123 91.23%
OATP1B3 inhibitior + 0.9357 93.57%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.9023 90.23%
P-glycoprotein inhibitior - 0.7962 79.62%
P-glycoprotein substrate - 0.7155 71.55%
CYP3A4 substrate + 0.6750 67.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7874 78.74%
CYP3A4 inhibition - 0.8694 86.94%
CYP2C9 inhibition - 0.7994 79.94%
CYP2C19 inhibition - 0.7612 76.12%
CYP2D6 inhibition - 0.8335 83.35%
CYP1A2 inhibition - 0.7890 78.90%
CYP2C8 inhibition - 0.6562 65.62%
CYP inhibitory promiscuity - 0.9761 97.61%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5300 53.00%
Carcinogenicity (trinary) Non-required 0.6405 64.05%
Eye corrosion - 0.9681 96.81%
Eye irritation - 0.5272 52.72%
Skin irritation - 0.7411 74.11%
Skin corrosion - 0.8963 89.63%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7152 71.52%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.6726 67.26%
skin sensitisation - 0.8167 81.67%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.4652 46.52%
Acute Oral Toxicity (c) III 0.5925 59.25%
Estrogen receptor binding - 0.4805 48.05%
Androgen receptor binding - 0.7996 79.96%
Thyroid receptor binding - 0.5127 51.27%
Glucocorticoid receptor binding - 0.8738 87.38%
Aromatase binding - 0.5753 57.53%
PPAR gamma - 0.6072 60.72%
Honey bee toxicity - 0.8143 81.43%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9441 94.41%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.37% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.20% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.31% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 93.71% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.61% 94.45%
CHEMBL4588 P22894 Matrix metalloproteinase 8 89.03% 94.66%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.42% 95.17%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.48% 99.18%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.22% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.21% 95.50%
CHEMBL3869 P50281 Matrix metalloproteinase 14 86.54% 93.10%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.35% 91.03%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 85.55% 95.27%
CHEMBL255 P29275 Adenosine A2b receptor 85.18% 98.59%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.85% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.43% 93.03%
CHEMBL2581 P07339 Cathepsin D 83.44% 98.95%
CHEMBL1952 P04818 Thymidylate synthase 82.94% 93.53%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.75% 86.92%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.45% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.24% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.18% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.97% 96.90%
CHEMBL1871 P10275 Androgen Receptor 81.65% 96.43%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.67% 97.14%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.61% 95.83%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.51% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.02% 94.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Saposhnikovia divaricata

Cross-Links

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PubChem 26483
NPASS NPC201713
LOTUS LTS0180434
wikiData Q27275063