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FR-134043

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 9b419bd8-05ce-4e02-9147-0b6682f1fb2d
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name [(1S,21Z,24S,27R)-29-benzyl-21-ethylidene-27-hydroxy-31,37-dimethyl-15-(2-methylpropanoylamino)-10,16,19,22,30,32,35,38-octaoxo-34-propan-2-yl-5-sulfooxy-36-oxa-9,11,17,20,23,28,31,33-octazatetracyclo[16.13.6.124,28.03,8]octatriaconta-3,5,7-trien-6-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H63N9O19S2/c1-8-28-40(59)51-30-16-17-36(57)56(44(30)63)33(19-26-13-10-9-11-14-26)45(64)55(7)32-20-27-21-34(74-76(67,68)69)35(75-77(70,71)72)22-31(27)52-47(66)48-18-12-15-29(50-39(58)24(4)5)41(60)54-38(43(62)49-28)25(6)73-46(65)37(23(2)3)53-42(32)61/h8-11,13-14,21-25,29-30,32-33,36-38,57H,12,15-20H2,1-7H3,(H,49,62)(H,50,58)(H,51,59)(H,53,61)(H,54,60)(H2,48,52,66)(H,67,68,69)(H,70,71,72)/b28-8-/t25?,29?,30-,32-,33?,36+,37?,38?/m0/s1
InChI Key RETKWIVQHNMQFV-GMBPIDLWSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C47H63N9O19S2
Molecular Weight 1122.20 g/mol
Exact Mass 1121.36816316 g/mol
Topological Polar Surface Area (TPSA) 418.00 Ų
XlogP 1.00
Atomic LogP (AlogP) -0.90
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of FR-134043

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5268 52.68%
Caco-2 - 0.8641 86.41%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4741 47.41%
OATP2B1 inhibitior - 0.7164 71.64%
OATP1B1 inhibitior + 0.8167 81.67%
OATP1B3 inhibitior + 0.9303 93.03%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8564 85.64%
P-glycoprotein inhibitior + 0.7492 74.92%
P-glycoprotein substrate + 0.8625 86.25%
CYP3A4 substrate + 0.7477 74.77%
CYP2C9 substrate - 0.7883 78.83%
CYP2D6 substrate - 0.8669 86.69%
CYP3A4 inhibition - 0.8393 83.93%
CYP2C9 inhibition - 0.7040 70.40%
CYP2C19 inhibition - 0.6992 69.92%
CYP2D6 inhibition - 0.8608 86.08%
CYP1A2 inhibition - 0.7410 74.10%
CYP2C8 inhibition + 0.7964 79.64%
CYP inhibitory promiscuity - 0.9064 90.64%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.5500 55.00%
Carcinogenicity (trinary) Non-required 0.5873 58.73%
Eye corrosion - 0.9771 97.71%
Eye irritation - 0.9018 90.18%
Skin irritation - 0.7581 75.81%
Skin corrosion - 0.9124 91.24%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3918 39.18%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.5322 53.22%
skin sensitisation - 0.8326 83.26%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.7600 76.00%
Acute Oral Toxicity (c) III 0.5842 58.42%
Estrogen receptor binding + 0.8102 81.02%
Androgen receptor binding + 0.7592 75.92%
Thyroid receptor binding + 0.6100 61.00%
Glucocorticoid receptor binding + 0.6406 64.06%
Aromatase binding + 0.6350 63.50%
PPAR gamma + 0.8033 80.33%
Honey bee toxicity - 0.6573 65.73%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9658 96.58%

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 99.63% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.64% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.64% 96.09%
CHEMBL3524 P56524 Histone deacetylase 4 96.00% 92.97%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.19% 90.08%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 95.18% 89.67%
CHEMBL226 P30542 Adenosine A1 receptor 94.51% 95.93%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 94.38% 93.03%
CHEMBL4072 P07858 Cathepsin B 94.34% 93.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.17% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.16% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.15% 95.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 93.06% 91.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.20% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.55% 95.89%
CHEMBL333 P08253 Matrix metalloproteinase-2 91.11% 96.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.30% 91.11%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 89.30% 89.44%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.41% 94.66%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.21% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.18% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.85% 86.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.79% 97.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.20% 89.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.79% 90.71%
CHEMBL255 P29275 Adenosine A2b receptor 86.28% 98.59%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.77% 91.07%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.34% 95.83%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.71% 97.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.59% 97.64%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.10% 96.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.16% 93.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.21% 95.00%

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 139584224
LOTUS LTS0154093
wikiData Q77281165