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[7,7-Dichloro-1-[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl] 2-[2-[4-(butanoylamino)-3-hydroxy-6-methylheptanoyl]oxy-1-hydroxyethyl]-1,3-thiazole-4-carboxylate

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 f1a7b8b2-30f5-4f91-bb0a-e79042f64aaa
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [7,7-dichloro-1-[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl] 2-[2-[4-(butanoylamino)-3-hydroxy-6-methylheptanoyl]oxy-1-hydroxyethyl]-1,3-thiazole-4-carboxylate
SMILES (Canonical) CCCC(=O)NC(CC(C)C)C(CC(=O)OCC(C1=NC(=CS1)C(=O)OC(CCCC(C)(Cl)Cl)C(C)C(=O)OC(C2=NC(=CS2)C(=O)OC)C(C)(C)O)O)O
SMILES (Isomeric) CCCC(=O)NC(CC(C)C)C(CC(=O)OCC(C1=NC(=CS1)C(=O)OC(CCCC(C)(Cl)Cl)C(C)C(=O)OC(C2=NC(=CS2)C(=O)OC)C(C)(C)O)O)O
InChI InChI=1S/C36H53Cl2N3O12S2/c1-9-11-27(44)39-21(14-19(2)3)24(42)15-28(45)51-16-25(43)30-40-23(18-54-30)34(48)52-26(12-10-13-36(7,37)38)20(4)32(46)53-29(35(5,6)49)31-41-22(17-55-31)33(47)50-8/h17-21,24-26,29,42-43,49H,9-16H2,1-8H3,(H,39,44)
InChI Key OBWCQUXEFAKVED-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H53Cl2N3O12S2
Molecular Weight 854.90 g/mol
Exact Mass 853.2447719 g/mol
Topological Polar Surface Area (TPSA) 277.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.63
H-Bond Acceptor 16
H-Bond Donor 4
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [7,7-Dichloro-1-[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl] 2-[2-[4-(butanoylamino)-3-hydroxy-6-methylheptanoyl]oxy-1-hydroxyethyl]-1,3-thiazole-4-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9195 91.95%
Caco-2 - 0.8516 85.16%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6927 69.27%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.8271 82.71%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9024 90.24%
P-glycoprotein inhibitior + 0.7636 76.36%
P-glycoprotein substrate + 0.8179 81.79%
CYP3A4 substrate + 0.7169 71.69%
CYP2C9 substrate + 0.8058 80.58%
CYP2D6 substrate - 0.8588 85.88%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.7170 71.70%
CYP2C19 inhibition - 0.6162 61.62%
CYP2D6 inhibition - 0.8691 86.91%
CYP1A2 inhibition - 0.6863 68.63%
CYP2C8 inhibition + 0.7478 74.78%
CYP inhibitory promiscuity - 0.7963 79.63%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6838 68.38%
Carcinogenicity (trinary) Non-required 0.5702 57.02%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.9096 90.96%
Skin irritation - 0.7796 77.96%
Skin corrosion - 0.9214 92.14%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4693 46.93%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5157 51.57%
skin sensitisation - 0.8314 83.14%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6087 60.87%
Acute Oral Toxicity (c) III 0.6075 60.75%
Estrogen receptor binding + 0.8334 83.34%
Androgen receptor binding + 0.6518 65.18%
Thyroid receptor binding + 0.5640 56.40%
Glucocorticoid receptor binding + 0.7093 70.93%
Aromatase binding + 0.6643 66.43%
PPAR gamma + 0.7788 77.88%
Honey bee toxicity - 0.7860 78.60%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9493 94.93%

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
CHEMBL2581 P07339 Cathepsin D 99.67% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 99.29% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.99% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.87% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.46% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.73% 91.11%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.08% 98.05%
CHEMBL3401 O75469 Pregnane X receptor 93.92% 94.73%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 93.37% 96.90%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 93.22% 85.94%
CHEMBL2996 Q05655 Protein kinase C delta 93.22% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.14% 93.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.87% 97.29%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.83% 96.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 91.45% 92.29%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.38% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.27% 99.23%
CHEMBL2535 P11166 Glucose transporter 87.46% 98.75%
CHEMBL1907 P15144 Aminopeptidase N 85.79% 93.31%
CHEMBL3891 P07384 Calpain 1 85.02% 93.04%
CHEMBL4040 P28482 MAP kinase ERK2 84.73% 83.82%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 84.31% 93.85%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.75% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 83.05% 98.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.82% 90.71%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.68% 97.53%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.97% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.02% 91.19%

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.
There are no matching plants.

Cross-Links

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PubChem 162815771
LOTUS LTS0093782
wikiData Q104193218