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[3-[[2,8-Di(butan-2-yl)-5-[(3-chloro-4-methoxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate

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 04739041-5896-4802-b05f-2f52e58cbb6d
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name [3-[[2,8-di(butan-2-yl)-5-[(3-chloro-4-methoxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H64ClN9O15S/c1-8-20(3)31-40(60)66-22(5)32(49-36(56)28(52)19-65-67(61,62)63)37(57)46-25(11-10-16-45-41(43)44)34(54)47-26-13-15-30(53)51(38(26)58)33(21(4)9-2)39(59)50(6)27(35(55)48-31)18-23-12-14-29(64-7)24(42)17-23/h12,14,17,20-22,25-28,30-33,52-53H,8-11,13,15-16,18-19H2,1-7H3,(H,46,57)(H,47,54)(H,48,55)(H,49,56)(H4,43,44,45)(H,61,62,63)
InChI Key OMLCFIGVAFGCAB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64ClN9O15S
Molecular Weight 990.50 g/mol
Exact Mass 989.3931112 g/mol
Topological Polar Surface Area (TPSA) 369.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -1.76
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[[2,8-Di(butan-2-yl)-5-[(3-chloro-4-methoxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6509 65.09%
Caco-2 - 0.8616 86.16%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Lysosomes 0.5033 50.33%
OATP2B1 inhibitior - 0.8558 85.58%
OATP1B1 inhibitior + 0.8186 81.86%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7360 73.60%
P-glycoprotein inhibitior + 0.7464 74.64%
P-glycoprotein substrate + 0.8779 87.79%
CYP3A4 substrate + 0.7445 74.45%
CYP2C9 substrate - 0.8091 80.91%
CYP2D6 substrate - 0.8342 83.42%
CYP3A4 inhibition - 0.7786 77.86%
CYP2C9 inhibition - 0.6901 69.01%
CYP2C19 inhibition - 0.6446 64.46%
CYP2D6 inhibition - 0.8383 83.83%
CYP1A2 inhibition - 0.7013 70.13%
CYP2C8 inhibition + 0.8081 80.81%
CYP inhibitory promiscuity - 0.9034 90.34%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.5635 56.35%
Carcinogenicity (trinary) Non-required 0.5543 55.43%
Eye corrosion - 0.9759 97.59%
Eye irritation - 0.9034 90.34%
Skin irritation - 0.7566 75.66%
Skin corrosion - 0.9100 91.00%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4030 40.30%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.5104 51.04%
skin sensitisation - 0.8223 82.23%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6856 68.56%
Acute Oral Toxicity (c) III 0.5751 57.51%
Estrogen receptor binding + 0.8259 82.59%
Androgen receptor binding + 0.7006 70.06%
Thyroid receptor binding + 0.6181 61.81%
Glucocorticoid receptor binding + 0.6384 63.84%
Aromatase binding + 0.6522 65.22%
PPAR gamma + 0.7936 79.36%
Honey bee toxicity - 0.6802 68.02%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5404 54.04%
Fish aquatic toxicity + 0.9114 91.14%

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 99.78% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 99.68% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.45% 94.45%
CHEMBL2581 P07339 Cathepsin D 99.42% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.63% 96.38%
CHEMBL3837 P07711 Cathepsin L 98.25% 96.61%
CHEMBL4072 P07858 Cathepsin B 97.11% 93.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 96.00% 95.89%
CHEMBL261 P00915 Carbonic anhydrase I 95.15% 96.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.09% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 94.75% 93.03%
CHEMBL255 P29275 Adenosine A2b receptor 94.68% 98.59%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.55% 96.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.02% 92.88%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.01% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.75% 97.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 92.49% 96.90%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 91.75% 95.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.58% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.46% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 90.93% 95.93%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.61% 94.66%
CHEMBL2413 P32246 C-C chemokine receptor type 1 90.22% 89.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.48% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.74% 97.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 87.98% 96.31%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.46% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.18% 95.89%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.87% 92.29%
CHEMBL1949 P62937 Cyclophilin A 86.28% 98.57%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.28% 91.03%
CHEMBL3492 P49721 Proteasome Macropain subunit 86.14% 90.24%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.89% 93.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.67% 95.50%
CHEMBL5555 O00767 Acyl-CoA desaturase 84.43% 97.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.72% 98.05%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.68% 96.21%
CHEMBL3384 Q16512 Protein kinase N1 83.59% 80.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.30% 94.00%
CHEMBL2443 P49862 Kallikrein 7 82.57% 94.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.27% 92.32%
CHEMBL3401 O75469 Pregnane X receptor 81.96% 94.73%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.85% 100.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.51% 86.92%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.31% 97.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.16% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.12% 93.56%

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 74976151
LOTUS LTS0263407
wikiData Q104193511