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Empedopeptin

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 0fd51c94-fa62-44e6-b753-9faaec60ad33
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[16-[carboxy(hydroxy)methyl]-31-[3-(diaminomethylideneamino)propyl]-20-hydroxy-3,25-bis(hydroxymethyl)-2,5,11,15,18,24,27,30,33-nonaoxo-13-undecyl-14-oxa-1,4,10,17,23,26,29,32-octazatetracyclo[32.3.0.06,10.019,23]heptatriacontan-28-yl]-2-hydroxyacetic acid
SMILES (Canonical) CCCCCCCCCCCC1CC(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCC(C4C(=O)NC(C(=O)O1)C(C(=O)O)O)O)CO)C(C(=O)O)O)CCCN=C(N)N)CO
SMILES (Isomeric) CCCCCCCCCCCC1CC(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCC(C4C(=O)NC(C(=O)O1)C(C(=O)O)O)O)CO)C(C(=O)O)O)CCCN=C(N)N)CO
InChI InChI=1S/C49H79N11O19/c1-2-3-4-5-6-7-8-9-10-14-26-23-33(64)58-20-12-16-30(58)40(68)54-28(24-61)44(72)59-21-13-17-31(59)41(69)53-27(15-11-19-52-49(50)51)39(67)56-34(37(65)46(74)75)42(70)55-29(25-62)45(73)60-22-18-32(63)36(60)43(71)57-35(48(78)79-26)38(66)47(76)77/h26-32,34-38,61-63,65-66H,2-25H2,1H3,(H,53,69)(H,54,68)(H,55,70)(H,56,67)(H,57,71)(H,74,75)(H,76,77)(H4,50,51,52)
InChI Key WSCOCOSDPASNLN-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C49H79N11O19
Molecular Weight 1126.20 g/mol
Exact Mass 1125.55536933 g/mol
Topological Polar Surface Area (TPSA) 473.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -5.48
H-Bond Acceptor 18
H-Bond Donor 14
Rotatable Bonds 20

Synonyms

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87551-98-2
2-[16-[carboxy(hydroxy)methyl]-31-[3-(diaminomethylideneamino)propyl]-20-hydroxy-3,25-bis(hydroxymethyl)-2,5,11,15,18,24,27,30,33-nonaoxo-13-undecyl-14-oxa-1,4,10,17,23,26,29,32-octazatetracyclo[32.3.0.06,10.019,23]heptatriacontan-28-yl]-2-hydroxyacetic acid
BMY 28117
BU 2517
BMY-28117

2D Structure

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2D Structure of Empedopeptin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5795 57.95%
Caco-2 - 0.8585 85.85%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Lysosomes 0.6301 63.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8349 83.49%
OATP1B3 inhibitior + 0.9344 93.44%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.7939 79.39%
P-glycoprotein inhibitior + 0.7428 74.28%
P-glycoprotein substrate + 0.8485 84.85%
CYP3A4 substrate + 0.6949 69.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8406 84.06%
CYP3A4 inhibition - 0.9751 97.51%
CYP2C9 inhibition - 0.8957 89.57%
CYP2C19 inhibition - 0.8756 87.56%
CYP2D6 inhibition - 0.9058 90.58%
CYP1A2 inhibition - 0.8727 87.27%
CYP2C8 inhibition + 0.6163 61.63%
CYP inhibitory promiscuity - 0.9954 99.54%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5726 57.26%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.8973 89.73%
Skin irritation - 0.7569 75.69%
Skin corrosion - 0.9164 91.64%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4178 41.78%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.5682 56.82%
skin sensitisation - 0.8403 84.03%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.8413 84.13%
Acute Oral Toxicity (c) III 0.5803 58.03%
Estrogen receptor binding + 0.7757 77.57%
Androgen receptor binding + 0.7118 71.18%
Thyroid receptor binding + 0.5632 56.32%
Glucocorticoid receptor binding + 0.5558 55.58%
Aromatase binding + 0.6479 64.79%
PPAR gamma + 0.6927 69.27%
Honey bee toxicity - 0.8278 82.78%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5476 54.76%
Fish aquatic toxicity - 0.6121 61.21%

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 99.25% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.92% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.17% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.94% 91.11%
CHEMBL1902 P62942 FK506-binding protein 1A 95.94% 97.05%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 95.25% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.50% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.70% 95.89%
CHEMBL217 P14416 Dopamine D2 receptor 91.48% 95.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.29% 99.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.63% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.48% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.30% 82.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.93% 90.71%
CHEMBL4040 P28482 MAP kinase ERK2 89.59% 83.82%
CHEMBL299 P17252 Protein kinase C alpha 88.92% 98.03%
CHEMBL204 P00734 Thrombin 88.61% 96.01%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.39% 91.81%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.81% 90.08%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.47% 97.29%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.35% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.48% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.18% 93.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.05% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.96% 86.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.80% 92.88%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.56% 93.03%
CHEMBL2443 P49862 Kallikrein 7 82.82% 94.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.55% 97.64%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.27% 96.47%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.99% 94.66%
CHEMBL3384 Q16512 Protein kinase N1 81.86% 80.71%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 81.02% 90.24%
CHEMBL4581 P52732 Kinesin-like protein 1 80.42% 93.18%

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 160292
LOTUS LTS0183067
wikiData Q105311787