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[1-[[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]-1-oxo-3-sulfooxypropan-2-yl] 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 eae87824-e3db-4408-be75-9c1761080cfa
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name [1-[[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]-1-oxo-3-sulfooxypropan-2-yl] hydrogen sulfate
SMILES (Canonical) CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)N1)CC3=CC(=C(C=C3)OC)Cl)C)C(C)CC)O)CCCN=C(N)N)NC(=O)C(COS(=O)(=O)O)OS(=O)(=O)O)C
SMILES (Isomeric) CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)N1)CC3=CC(=C(C=C3)OC)Cl)C)C(C)CC)O)CCCN=C(N)N)NC(=O)C(COS(=O)(=O)O)OS(=O)(=O)O)C
InChI InChI=1S/C41H64ClN9O18S2/c1-8-20(3)31-40(59)68-22(5)32(49-36(55)29(69-71(63,64)65)19-67-70(60,61)62)37(56)46-25(11-10-16-45-41(43)44)34(53)47-26-13-15-30(52)51(38(26)57)33(21(4)9-2)39(58)50(6)27(35(54)48-31)18-23-12-14-28(66-7)24(42)17-23/h12,14,17,20-22,25-27,29-33,52H,8-11,13,15-16,18-19H2,1-7H3,(H,46,56)(H,47,53)(H,48,54)(H,49,55)(H4,43,44,45)(H,60,61,62)(H,63,64,65)
InChI Key WOAMPBVZWZVESL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64ClN9O18S2
Molecular Weight 1070.60 g/mol
Exact Mass 1069.3499263 g/mol
Topological Polar Surface Area (TPSA) 421.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -1.93
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1-[[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]-1-oxo-3-sulfooxypropan-2-yl] 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 - 0.8612 86.12%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.5033 50.33%
OATP2B1 inhibitior - 0.8574 85.74%
OATP1B1 inhibitior + 0.8208 82.08%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.6000 60.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8130 81.30%
P-glycoprotein inhibitior + 0.7472 74.72%
P-glycoprotein substrate + 0.8764 87.64%
CYP3A4 substrate + 0.7481 74.81%
CYP2C9 substrate - 0.8030 80.30%
CYP2D6 substrate - 0.8419 84.19%
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 + 0.8146 81.46%
CYP inhibitory promiscuity - 0.9034 90.34%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5635 56.35%
Carcinogenicity (trinary) Non-required 0.5543 55.43%
Eye corrosion - 0.9759 97.59%
Eye irritation - 0.9012 90.12%
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 - 0.4079 40.79%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.5052 50.52%
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 - 0.6930 69.30%
Acute Oral Toxicity (c) III 0.5751 57.51%
Estrogen receptor binding + 0.8184 81.84%
Androgen receptor binding + 0.7106 71.06%
Thyroid receptor binding + 0.6173 61.73%
Glucocorticoid receptor binding + 0.6478 64.78%
Aromatase binding + 0.6715 67.15%
PPAR gamma + 0.8040 80.40%
Honey bee toxicity - 0.6669 66.69%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5348 53.48%
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 99.75% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.58% 94.45%
CHEMBL3837 P07711 Cathepsin L 99.32% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.23% 98.95%
CHEMBL261 P00915 Carbonic anhydrase I 98.23% 96.76%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.22% 96.38%
CHEMBL4072 P07858 Cathepsin B 97.40% 93.67%
CHEMBL255 P29275 Adenosine A2b receptor 96.34% 98.59%
CHEMBL5608 Q16288 NT-3 growth factor receptor 96.16% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 95.40% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.40% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.75% 96.00%
CHEMBL226 P30542 Adenosine A1 receptor 93.36% 95.93%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.41% 92.88%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 92.16% 96.90%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 91.41% 95.34%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.36% 94.66%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.13% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.00% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.71% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.62% 86.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 90.29% 89.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.15% 91.03%
CHEMBL333 P08253 Matrix metalloproteinase-2 89.13% 96.31%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.46% 90.71%
CHEMBL4040 P28482 MAP kinase ERK2 88.45% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.84% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.60% 94.00%
CHEMBL1949 P62937 Cyclophilin A 86.21% 98.57%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.19% 92.29%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.78% 86.92%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.62% 90.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.14% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.52% 97.25%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 84.47% 97.31%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.47% 95.50%
CHEMBL5555 O00767 Acyl-CoA desaturase 84.36% 97.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.14% 98.05%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.81% 93.00%
CHEMBL3384 Q16512 Protein kinase N1 82.52% 80.71%
CHEMBL2443 P49862 Kallikrein 7 82.23% 94.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.12% 96.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.78% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.04% 91.19%
CHEMBL1801 P00747 Plasminogen 80.41% 92.44%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.29% 100.00%

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 74976150
LOTUS LTS0262193
wikiData Q104200462