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Izenamide C

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 acfb81dd-53e5-4b87-8f2d-2ee2facbec7b
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides
IUPAC Name methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R,3S)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H54N4O9/c1-9-22(5)28(37-32(43)30(23(6)10-2)48-35(46)29(41)21(3)4)31(42)36-20-27(40)38(7)26(19-24-15-12-11-13-16-24)33(44)39-18-14-17-25(39)34(45)47-8/h11-13,15-16,21-23,25-26,28-30,41H,9-10,14,17-20H2,1-8H3,(H,36,42)(H,37,43)/t22-,23-,25-,26+,28-,29-,30+/m0/s1
InChI Key ZOVBJSDLILDXCH-AXFAPSIESA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C35H54N4O9
Molecular Weight 674.80 g/mol
Exact Mass 674.38907931 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 1.84
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 17

Synonyms

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CHEMBL4162480
BDBM50361187

2D Structure

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2D Structure of Izenamide C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5653 56.53%
Caco-2 - 0.8252 82.52%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.6668 66.68%
OATP2B1 inhibitior + 0.5780 57.80%
OATP1B1 inhibitior + 0.8659 86.59%
OATP1B3 inhibitior + 0.9263 92.63%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7225 72.25%
P-glycoprotein inhibitior + 0.8013 80.13%
P-glycoprotein substrate + 0.7762 77.62%
CYP3A4 substrate + 0.7075 70.75%
CYP2C9 substrate - 0.7953 79.53%
CYP2D6 substrate - 0.8175 81.75%
CYP3A4 inhibition - 0.5393 53.93%
CYP2C9 inhibition - 0.7507 75.07%
CYP2C19 inhibition - 0.6469 64.69%
CYP2D6 inhibition - 0.8808 88.08%
CYP1A2 inhibition - 0.9289 92.89%
CYP2C8 inhibition + 0.4888 48.88%
CYP inhibitory promiscuity - 0.8516 85.16%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6684 66.84%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9305 93.05%
Skin irritation - 0.8075 80.75%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis - 0.6970 69.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7272 72.72%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6791 67.91%
skin sensitisation - 0.9042 90.42%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.4749 47.49%
Acute Oral Toxicity (c) III 0.6655 66.55%
Estrogen receptor binding + 0.8038 80.38%
Androgen receptor binding + 0.7001 70.01%
Thyroid receptor binding + 0.5412 54.12%
Glucocorticoid receptor binding + 0.7042 70.42%
Aromatase binding + 0.6006 60.06%
PPAR gamma + 0.7255 72.55%
Honey bee toxicity - 0.7691 76.91%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8810 88.10%

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 99.90% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.55% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.40% 83.82%
CHEMBL4072 P07858 Cathepsin B 96.78% 93.67%
CHEMBL221 P23219 Cyclooxygenase-1 96.09% 90.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 94.86% 98.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.18% 97.14%
CHEMBL3837 P07711 Cathepsin L 92.13% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.86% 95.89%
CHEMBL6007 O75762 Transient receptor potential cation channel subfamily A member 1 91.77% 92.17%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 91.15% 89.33%
CHEMBL3202 P48147 Prolyl endopeptidase 91.00% 90.65%
CHEMBL340 P08684 Cytochrome P450 3A4 89.74% 91.19%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 89.73% 95.52%
CHEMBL2514 O95665 Neurotensin receptor 2 89.65% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.45% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.99% 97.64%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 88.01% 96.67%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 86.66% 98.24%
CHEMBL230 P35354 Cyclooxygenase-2 86.65% 89.63%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.52% 93.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.87% 99.17%
CHEMBL5028 O14672 ADAM10 84.42% 97.50%
CHEMBL261 P00915 Carbonic anhydrase I 83.82% 96.76%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.63% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.33% 96.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.09% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.79% 95.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.09% 93.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.17% 94.66%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.01% 97.09%

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 132505929
LOTUS LTS0027799
wikiData Q104246254