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N-[(2S,3R)-1-[[2-[[(2S)-1-[[(3S,6S,9S,12S)-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]dodecanamide

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 43242b69-7dbc-453b-b3fa-ac85a2ec2d60
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(2S,3R)-1-[[2-[[(2S)-1-[[(3S,6S,9S,12S)-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]dodecanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H65N11O12/c1-4-5-6-7-8-9-10-11-12-13-32(55)51-34(24(3)52)39(61)44-20-33(56)46-23(2)35(57)50-29-21-63-40(62)27(15-17-31(42)54)48-36(58)26(14-16-30(41)53)47-37(59)28(49-38(29)60)18-25-19-43-22-45-25/h19,22-24,26-29,34,52H,4-18,20-21H2,1-3H3,(H2,41,53)(H2,42,54)(H,43,45)(H,44,61)(H,46,56)(H,47,59)(H,48,58)(H,49,60)(H,50,57)(H,51,55)/t23-,24+,26-,27-,28-,29-,34-/m0/s1
InChI Key OWDOAIJHHSFXIW-VCJCTMQHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H65N11O12
Molecular Weight 892.00 g/mol
Exact Mass 891.48141655 g/mol
Topological Polar Surface Area (TPSA) 365.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -2.61
H-Bond Acceptor 13
H-Bond Donor 11
Rotatable Bonds 26

Synonyms

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N-[(2S,3R)-1-[[2-[[(2S)-1-[[(3S,6S,9S,12S)-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]dodecanamide

2D Structure

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2D Structure of N-[(2S,3R)-1-[[2-[[(2S)-1-[[(3S,6S,9S,12S)-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]dodecanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8033 80.33%
Caco-2 - 0.8621 86.21%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.3416 34.16%
OATP2B1 inhibitior - 0.8564 85.64%
OATP1B1 inhibitior + 0.8228 82.28%
OATP1B3 inhibitior + 0.9266 92.66%
MATE1 inhibitior - 0.8409 84.09%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9541 95.41%
P-glycoprotein inhibitior + 0.7443 74.43%
P-glycoprotein substrate + 0.8645 86.45%
CYP3A4 substrate + 0.6811 68.11%
CYP2C9 substrate - 0.6092 60.92%
CYP2D6 substrate - 0.8619 86.19%
CYP3A4 inhibition - 0.7246 72.46%
CYP2C9 inhibition - 0.9221 92.21%
CYP2C19 inhibition - 0.9050 90.50%
CYP2D6 inhibition - 0.9128 91.28%
CYP1A2 inhibition - 0.9005 90.05%
CYP2C8 inhibition + 0.6445 64.45%
CYP inhibitory promiscuity - 0.9450 94.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6066 60.66%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9015 90.15%
Skin irritation - 0.7811 78.11%
Skin corrosion - 0.9327 93.27%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3755 37.55%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.5445 54.45%
skin sensitisation - 0.8664 86.64%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6356 63.56%
Acute Oral Toxicity (c) III 0.6274 62.74%
Estrogen receptor binding + 0.8071 80.71%
Androgen receptor binding + 0.6595 65.95%
Thyroid receptor binding + 0.5582 55.82%
Glucocorticoid receptor binding + 0.5432 54.32%
Aromatase binding + 0.6262 62.62%
PPAR gamma + 0.6940 69.40%
Honey bee toxicity - 0.7996 79.96%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5142 51.42%
Fish aquatic toxicity - 0.4409 44.09%

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
CHEMBL230 P35354 Cyclooxygenase-2 99.98% 89.63%
CHEMBL4040 P28482 MAP kinase ERK2 99.96% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.47% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.03% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.95% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.54% 97.25%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 97.43% 88.42%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.17% 99.17%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 95.06% 97.23%
CHEMBL3038469 P24941 CDK2/Cyclin A 94.84% 91.38%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 94.82% 94.55%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.66% 94.66%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.55% 99.23%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 94.19% 95.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.86% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.67% 91.11%
CHEMBL236 P41143 Delta opioid receptor 92.31% 99.35%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.02% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.84% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.68% 96.90%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.66% 95.71%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.35% 93.10%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.30% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.28% 92.88%
CHEMBL221 P23219 Cyclooxygenase-1 89.84% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.62% 90.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.43% 89.34%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.19% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.75% 93.03%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 88.10% 96.11%
CHEMBL259 P32245 Melanocortin receptor 4 87.72% 95.38%
CHEMBL1255126 O15151 Protein Mdm4 86.91% 90.20%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.44% 93.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.42% 95.56%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.96% 91.81%
CHEMBL2996 Q05655 Protein kinase C delta 84.81% 97.79%
CHEMBL255 P29275 Adenosine A2b receptor 84.61% 98.59%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.48% 98.05%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 84.32% 89.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.93% 96.00%
CHEMBL1075317 P61964 WD repeat-containing protein 5 83.93% 96.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.55% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.99% 89.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.73% 96.47%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.58% 88.56%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.45% 96.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.42% 97.29%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.84% 91.24%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.65% 92.32%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.93% 98.33%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.65% 92.29%
CHEMBL1937 Q92769 Histone deacetylase 2 80.37% 94.75%

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 10724375
LOTUS LTS0134704
wikiData Q105201935