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N-[1-[[2-[[1-[[3,6-bis(3-amino-3-oxopropyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-11-methyldodecanamide

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 4923e9b3-6d41-4dce-97b7-edf609b100ce
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[1-[[2-[[1-[[3,6-bis(3-amino-3-oxopropyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-11-methyldodecanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H67N11O12/c1-23(2)12-10-8-6-5-7-9-11-13-33(56)52-35(25(4)53)40(62)45-20-34(57)47-24(3)36(58)51-30-21-64-41(63)28(15-17-32(43)55)49-37(59)27(14-16-31(42)54)48-38(60)29(50-39(30)61)18-26-19-44-22-46-26/h19,22-25,27-30,35,53H,5-18,20-21H2,1-4H3,(H2,42,54)(H2,43,55)(H,44,46)(H,45,62)(H,47,57)(H,48,60)(H,49,59)(H,50,61)(H,51,58)(H,52,56)
InChI Key GIRIPBPYVQTCFF-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H67N11O12
Molecular Weight 906.00 g/mol
Exact Mass 905.49706662 g/mol
Topological Polar Surface Area (TPSA) 365.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -2.37
H-Bond Acceptor 13
H-Bond Donor 11
Rotatable Bonds 26

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[1-[[2-[[1-[[3,6-bis(3-amino-3-oxopropyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-11-methyldodecanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7648 76.48%
Caco-2 - 0.8623 86.23%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Nucleus 0.3409 34.09%
OATP2B1 inhibitior - 0.8556 85.56%
OATP1B1 inhibitior + 0.8474 84.74%
OATP1B3 inhibitior + 0.9274 92.74%
MATE1 inhibitior - 0.7809 78.09%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9634 96.34%
P-glycoprotein inhibitior + 0.7445 74.45%
P-glycoprotein substrate + 0.8656 86.56%
CYP3A4 substrate + 0.6966 69.66%
CYP2C9 substrate + 0.5979 59.79%
CYP2D6 substrate - 0.8602 86.02%
CYP3A4 inhibition - 0.7465 74.65%
CYP2C9 inhibition - 0.9272 92.72%
CYP2C19 inhibition - 0.9043 90.43%
CYP2D6 inhibition - 0.9246 92.46%
CYP1A2 inhibition - 0.9328 93.28%
CYP2C8 inhibition + 0.6220 62.20%
CYP inhibitory promiscuity - 0.9497 94.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5993 59.93%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9008 90.08%
Skin irritation - 0.7771 77.71%
Skin corrosion - 0.9287 92.87%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6535 65.35%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5445 54.45%
skin sensitisation - 0.8631 86.31%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6957 69.57%
Acute Oral Toxicity (c) III 0.6257 62.57%
Estrogen receptor binding + 0.8156 81.56%
Androgen receptor binding + 0.6484 64.84%
Thyroid receptor binding + 0.5628 56.28%
Glucocorticoid receptor binding + 0.5457 54.57%
Aromatase binding + 0.6334 63.34%
PPAR gamma + 0.7108 71.08%
Honey bee toxicity - 0.7689 76.89%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5776 57.76%
Fish aquatic toxicity - 0.4528 45.28%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.98% 83.82%
CHEMBL230 P35354 Cyclooxygenase-2 99.93% 89.63%
CHEMBL2581 P07339 Cathepsin D 99.04% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.04% 94.45%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 98.59% 88.42%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.90% 96.09%
CHEMBL4588 P22894 Matrix metalloproteinase 8 96.69% 94.66%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.48% 85.14%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 95.97% 97.23%
CHEMBL3038469 P24941 CDK2/Cyclin A 95.49% 91.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.10% 91.11%
CHEMBL2094135 Q96BI3 Gamma-secretase 95.07% 98.05%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.96% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.29% 99.17%
CHEMBL1937 Q92769 Histone deacetylase 2 94.20% 94.75%
CHEMBL236 P41143 Delta opioid receptor 94.06% 99.35%
CHEMBL2179 P04062 Beta-glucocerebrosidase 92.82% 85.31%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.77% 99.23%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 92.49% 95.71%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.49% 95.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.26% 90.71%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.10% 93.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.31% 97.09%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 90.96% 94.55%
CHEMBL1255126 O15151 Protein Mdm4 90.82% 90.20%
CHEMBL325 Q13547 Histone deacetylase 1 90.80% 95.92%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.57% 96.90%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 90.08% 96.11%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.49% 95.56%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.78% 89.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.55% 97.64%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.80% 97.25%
CHEMBL1829 O15379 Histone deacetylase 3 87.62% 95.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.51% 92.88%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.34% 89.34%
CHEMBL1075317 P61964 WD repeat-containing protein 5 87.05% 96.33%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.73% 88.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.09% 96.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.75% 93.03%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.47% 89.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.27% 96.47%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.20% 98.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.01% 93.56%
CHEMBL2514 O95665 Neurotensin receptor 2 83.45% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.91% 90.17%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 82.64% 95.20%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.50% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.95% 100.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.67% 92.32%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.28% 96.25%
CHEMBL3524 P56524 Histone deacetylase 4 81.10% 92.97%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.06% 95.89%
CHEMBL4296013 Q5VWK5 Interleukin-23 receptor 80.83% 88.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.70% 94.50%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 80.68% 89.33%
CHEMBL259 P32245 Melanocortin receptor 4 80.20% 95.38%

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 85175698
LOTUS LTS0256624
wikiData Q104167202