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Polythiazide; reserpine

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 055f1e6a-b82b-49b3-b0e7-d5489242f1c9
Taxonomy Alkaloids and derivatives > Yohimbine alkaloids
IUPAC Name 6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide;methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H40N2O9.C11H13ClF3N3O4S3/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19;1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3;2-3,10,17H,4-5H2,1H3,(H2,16,19,20)/t18-,22+,24-,27-,28+,31+;/m1./s1
InChI Key AOVLLWMIDXRCTA-BQTSRIDJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H53ClF3N5O13S3
Molecular Weight 1048.60 g/mol
Exact Mass 1047.2442625 g/mol
Topological Polar Surface Area (TPSA) 269.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 5.83
H-Bond Acceptor 16
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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Polythiazide; reserpine
RefChem:55881
60747-11-7
Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-((3,4,5- trimethoxybenzoyl)oxy)-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-, mixt. with 6-chloro-3,4-dihydro-2-methyl-3-(((2,2,2-trifluoroethyl)thio)methyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
DTXSID00209571

2D Structure

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2D Structure of Polythiazide; reserpine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9916 99.16%
Caco-2 - 0.8097 80.97%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.5080 50.80%
OATP2B1 inhibitior - 0.6446 64.46%
OATP1B1 inhibitior - 0.3333 33.33%
OATP1B3 inhibitior + 0.9350 93.50%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9918 99.18%
P-glycoprotein inhibitior + 0.8527 85.27%
P-glycoprotein substrate + 0.8636 86.36%
CYP3A4 substrate + 0.7369 73.69%
CYP2C9 substrate - 0.8063 80.63%
CYP2D6 substrate - 0.8154 81.54%
CYP3A4 inhibition + 0.7437 74.37%
CYP2C9 inhibition - 0.6313 63.13%
CYP2C19 inhibition - 0.5877 58.77%
CYP2D6 inhibition - 0.8075 80.75%
CYP1A2 inhibition - 0.7110 71.10%
CYP2C8 inhibition + 0.8549 85.49%
CYP inhibitory promiscuity + 0.6543 65.43%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.5604 56.04%
Eye corrosion - 0.9797 97.97%
Eye irritation - 0.9397 93.97%
Skin irritation - 0.7564 75.64%
Skin corrosion - 0.9169 91.69%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8552 85.52%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8366 83.66%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.9301 93.01%
Acute Oral Toxicity (c) III 0.5633 56.33%
Estrogen receptor binding + 0.8693 86.93%
Androgen receptor binding + 0.7991 79.91%
Thyroid receptor binding + 0.6241 62.41%
Glucocorticoid receptor binding + 0.8190 81.90%
Aromatase binding + 0.7384 73.84%
PPAR gamma + 0.8208 82.08%
Honey bee toxicity - 0.6438 64.38%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5451 54.51%
Fish aquatic toxicity + 0.9880 98.80%

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
CHEMBL205 P00918 Carbonic anhydrase II 99.85% 98.44%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.37% 96.09%
CHEMBL4302 P08183 P-glycoprotein 1 98.77% 92.98%
CHEMBL3729 P22748 Carbonic anhydrase IV 98.53% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.62% 95.56%
CHEMBL220 P22303 Acetylcholinesterase 97.57% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.13% 94.00%
CHEMBL1914 P06276 Butyrylcholinesterase 97.09% 95.00%
CHEMBL5747 Q92793 CREB-binding protein 96.91% 95.12%
CHEMBL284 P27487 Dipeptidyl peptidase IV 96.51% 95.69%
CHEMBL3594 Q16790 Carbonic anhydrase IX 96.41% 99.23%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 96.32% 98.75%
CHEMBL261 P00915 Carbonic anhydrase I 96.28% 96.76%
CHEMBL2535 P11166 Glucose transporter 95.84% 98.75%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.46% 95.17%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 95.24% 89.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.19% 91.11%
CHEMBL1907 P15144 Aminopeptidase N 93.30% 93.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.26% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.96% 98.95%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 92.60% 100.00%
CHEMBL3242 O43570 Carbonic anhydrase XII 92.12% 97.37%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.89% 93.99%
CHEMBL255 P29275 Adenosine A2b receptor 91.70% 98.59%
CHEMBL3922 P50579 Methionine aminopeptidase 2 91.66% 97.28%
CHEMBL204 P00734 Thrombin 91.39% 96.01%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 91.26% 91.03%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 91.08% 91.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.52% 95.89%
CHEMBL4208 P20618 Proteasome component C5 89.55% 90.00%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 89.31% 92.38%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 89.29% 80.78%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.97% 99.17%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 87.85% 95.34%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 87.14% 96.25%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 86.77% 90.95%
CHEMBL4805 Q99572 P2X purinoceptor 7 86.17% 97.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.68% 93.03%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.51% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.36% 86.92%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.99% 96.67%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 84.44% 96.69%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.88% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.59% 94.45%
CHEMBL3820 P35557 Hexokinase type IV 83.49% 91.96%
CHEMBL4581 P52732 Kinesin-like protein 1 83.48% 93.18%
CHEMBL3691 Q13822 Autotaxin 83.44% 96.39%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 83.26% 85.83%
CHEMBL5957 P21589 5'-nucleotidase 83.09% 97.78%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.04% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.82% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.72% 86.33%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 82.68% 95.39%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.42% 96.90%
CHEMBL3025 P23280 Carbonic anhydrase VI 81.01% 97.50%
CHEMBL2326 P43166 Carbonic anhydrase VII 80.78% 97.39%
CHEMBL3510 Q9ULX7 Carbonic anhydrase XIV 80.44% 95.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.24% 92.62%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 24848119
NPASS NPC60946