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Dechloroenduracidin

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 4d6d2371-6d07-4897-b687-c41ab40e34b0
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 4-[[9,24-bis[(2-amino-4,5-dihydro-1H-imidazol-4-yl)methyl]-42-(3-aminopropyl)-27-[3-(carbamoylamino)propyl]-15-(3-chloro-4-hydroxyphenyl)-30,39-bis(1-hydroxyethyl)-18-(hydroxymethyl)-3,21,33,36,45-pentakis(4-hydroxyphenyl)-6,49-dimethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]amino]-3-[[(2E,4E)-10-methylundeca-2,4-dienoyl]amino]-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C107H139ClN26O31/c1-51(2)15-11-9-7-8-10-12-18-77(144)120-74(46-79(146)147)94(153)128-82-55(6)165-104(163)88(60-27-38-68(142)39-28-60)134-89(148)52(3)117-92(151)72(44-62-47-115-105(110)118-62)121-78(145)49-114-96(155)87(61-29-40-76(143)69(108)43-61)130-95(154)75(50-135)125-101(160)83(56-19-30-64(138)31-20-56)129-93(152)73(45-63-48-116-106(111)119-63)124-90(149)71(17-14-42-113-107(112)164)122-97(156)80(53(4)136)127-102(161)85(58-23-34-66(140)35-24-58)133-103(162)86(59-25-36-67(141)37-26-59)131-98(157)81(54(5)137)126-91(150)70(16-13-41-109)123-100(159)84(132-99(82)158)57-21-32-65(139)33-22-57/h8,10,12,18-40,43,51-55,62-63,70-75,80-88,135-143H,7,9,11,13-17,41-42,44-50,109H2,1-6H3,(H,114,155)(H,117,151)(H,120,144)(H,121,145)(H,122,156)(H,123,159)(H,124,149)(H,125,160)(H,126,150)(H,127,161)(H,128,153)(H,129,152)(H,130,154)(H,131,157)(H,132,158)(H,133,162)(H,134,148)(H,146,147)(H3,110,115,118)(H3,111,116,119)(H3,112,113,164)/b10-8+,18-12+
InChI Key ZQBVARBPHCGFNU-KWKAUDIHSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C107H139ClN26O31
Molecular Weight 2320.90 g/mol
Exact Mass 2319.9821643 g/mol
Topological Polar Surface Area (TPSA) 922.00 Ų
XlogP -2.60
Atomic LogP (AlogP) -4.95
H-Bond Acceptor 37
H-Bond Donor 34
Rotatable Bonds 32

Synonyms

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Dechloroenduracidin
Dechloroenduracidin-A
Enduracidin A, 13-(L-2-(3-chloro-4-hydroxyphenyl)glycine)-
40958-06-3

2D Structure

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2D Structure of Dechloroenduracidin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9427 94.27%
Caco-2 - 0.8579 85.79%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5353 53.53%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8015 80.15%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6561 65.61%
BSEP inhibitior + 0.9639 96.39%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.8726 87.26%
CYP3A4 substrate + 0.7552 75.52%
CYP2C9 substrate - 0.6020 60.20%
CYP2D6 substrate - 0.8520 85.20%
CYP3A4 inhibition + 0.6653 66.53%
CYP2C9 inhibition - 0.7661 76.61%
CYP2C19 inhibition - 0.7023 70.23%
CYP2D6 inhibition - 0.8438 84.38%
CYP1A2 inhibition - 0.7880 78.80%
CYP2C8 inhibition + 0.8601 86.01%
CYP inhibitory promiscuity - 0.8386 83.86%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.5621 56.21%
Eye corrosion - 0.9807 98.07%
Eye irritation - 0.8952 89.52%
Skin irritation - 0.7618 76.18%
Skin corrosion - 0.9181 91.81%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7113 71.13%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8276 82.76%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.4847 48.47%
Acute Oral Toxicity (c) III 0.5871 58.71%
Estrogen receptor binding - 0.5913 59.13%
Androgen receptor binding + 0.7792 77.92%
Thyroid receptor binding + 0.8320 83.20%
Glucocorticoid receptor binding + 0.8556 85.56%
Aromatase binding + 0.8275 82.75%
PPAR gamma + 0.7782 77.82%
Honey bee toxicity - 0.6340 63.40%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5153 51.53%
Fish aquatic toxicity + 0.9888 98.88%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.94% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.18% 98.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 98.70% 93.10%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 98.51% 96.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.80% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 97.46% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.00% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 96.44% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.09% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.07% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.55% 95.56%
CHEMBL236 P41143 Delta opioid receptor 93.69% 99.35%
CHEMBL221 P23219 Cyclooxygenase-1 93.65% 90.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 92.53% 96.90%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 91.89% 95.20%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.59% 98.05%
CHEMBL1937 Q92769 Histone deacetylase 2 91.05% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.01% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.19% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.06% 96.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.02% 90.71%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 87.28% 85.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.85% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.46% 86.33%
CHEMBL2514 O95665 Neurotensin receptor 2 85.90% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 85.70% 92.29%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 85.42% 97.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.18% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.16% 95.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.95% 95.00%
CHEMBL4208 P20618 Proteasome component C5 84.34% 90.00%
CHEMBL222 P23975 Norepinephrine transporter 84.08% 96.06%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.71% 96.47%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.78% 89.50%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.77% 92.32%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.70% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.26% 97.14%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 81.21% 97.31%
CHEMBL226 P30542 Adenosine A1 receptor 80.98% 95.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.46% 96.00%
CHEMBL1949 P62937 Cyclophilin A 80.42% 98.57%

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 16132301
LOTUS LTS0043502
wikiData Q105381377