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Enduspeptide E

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 68dd33ae-5541-46ad-b37d-0e7a678e7c74
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(3S,9S,12S,15S,18S,19S,22S,25S,28S)-15,22-dibenzyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]acetamide
SMILES (Canonical) CC1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)N(C(C(=O)O1)CC4=CC=CC=C4)C)CC(C)C)C(C)C)CC(C)C)CC5=CC=CC=C5)NC(=O)C
SMILES (Isomeric) C[C@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N([C@H](C(=O)O1)CC4=CC=CC=C4)C)CC(C)C)C(C)C)CC(C)C)CC5=CC=CC=C5)NC(=O)C
InChI InChI=1S/C52H74N8O10/c1-30(2)26-37-46(63)57-43(32(5)6)51(68)60-25-17-23-41(60)50(67)59-24-16-22-40(59)47(64)56-39(27-31(3)4)49(66)58(9)42(29-36-20-14-11-15-21-36)52(69)70-33(7)44(53-34(8)61)48(65)55-38(45(62)54-37)28-35-18-12-10-13-19-35/h10-15,18-21,30-33,37-44H,16-17,22-29H2,1-9H3,(H,53,61)(H,54,62)(H,55,65)(H,56,64)(H,57,63)/t33-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
InChI Key LQYHIZJYWFXMMH-CMIKULOJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H74N8O10
Molecular Weight 971.20 g/mol
Exact Mass 970.55279059 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 2.42
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Enduspeptide E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8612 86.12%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.4776 47.76%
OATP2B1 inhibitior - 0.5689 56.89%
OATP1B1 inhibitior + 0.8394 83.94%
OATP1B3 inhibitior + 0.9157 91.57%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9429 94.29%
P-glycoprotein inhibitior + 0.7693 76.93%
P-glycoprotein substrate + 0.8877 88.77%
CYP3A4 substrate + 0.6899 68.99%
CYP2C9 substrate - 0.6017 60.17%
CYP2D6 substrate - 0.8219 82.19%
CYP3A4 inhibition - 0.5529 55.29%
CYP2C9 inhibition - 0.7754 77.54%
CYP2C19 inhibition - 0.8028 80.28%
CYP2D6 inhibition - 0.8692 86.92%
CYP1A2 inhibition - 0.9435 94.35%
CYP2C8 inhibition + 0.5139 51.39%
CYP inhibitory promiscuity - 0.9307 93.07%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6197 61.97%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9080 90.80%
Skin irritation - 0.7905 79.05%
Skin corrosion - 0.9347 93.47%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7439 74.39%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.7552 75.52%
skin sensitisation - 0.9060 90.60%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7383 73.83%
Acute Oral Toxicity (c) III 0.6687 66.87%
Estrogen receptor binding + 0.8184 81.84%
Androgen receptor binding + 0.7232 72.32%
Thyroid receptor binding + 0.6028 60.28%
Glucocorticoid receptor binding + 0.7254 72.54%
Aromatase binding + 0.5769 57.69%
PPAR gamma + 0.8104 81.04%
Honey bee toxicity - 0.7973 79.73%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9822 98.22%

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
CHEMBL2581 P07339 Cathepsin D 99.88% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.62% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.06% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.31% 97.64%
CHEMBL3524 P56524 Histone deacetylase 4 94.05% 92.97%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.83% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.48% 90.08%
CHEMBL333 P08253 Matrix metalloproteinase-2 93.04% 96.31%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.01% 93.03%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.82% 95.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.78% 93.00%
CHEMBL4072 P07858 Cathepsin B 85.67% 93.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.45% 86.33%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.58% 82.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.99% 97.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.64% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.31% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.19% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.83% 95.89%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.50% 90.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.45% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 80.34% 97.05%
CHEMBL4531 P17931 Galectin-3 80.30% 96.90%

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 139590181
LOTUS LTS0272691
wikiData Q105155973