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Xentrivalpeptide M

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 0e42b11a-218d-4680-aac7-bfaf5530bb99
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 5-methyl-N-[(2S)-3-methyl-1-[[(3R,6S,7R,10S,13S,16S,19S)-7-methyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-1-oxobutan-2-yl]hexanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H73N7O9/c1-21(2)16-14-18-30(50)44-31(23(5)6)37(52)48-35-27(13)58-42(57)34(26(11)12)47-39(54)33(25(9)10)46-38(53)32(24(7)8)45-36(51)29-17-15-19-49(29)41(56)28(20-22(3)4)43-40(35)55/h21-29,31-35H,14-20H2,1-13H3,(H,43,55)(H,44,50)(H,45,51)(H,46,53)(H,47,54)(H,48,52)/t27-,28-,29+,31+,32+,33+,34+,35+/m1/s1
InChI Key UPFLQMGRZPVKQS-XSAGLBJXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H73N7O9
Molecular Weight 820.10 g/mol
Exact Mass 819.54697693 g/mol
Topological Polar Surface Area (TPSA) 221.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 2.33
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Xentrivalpeptide M

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 - 0.8532 85.32%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.5287 52.87%
OATP2B1 inhibitior + 0.5682 56.82%
OATP1B1 inhibitior + 0.8595 85.95%
OATP1B3 inhibitior + 0.9061 90.61%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6119 61.19%
P-glycoprotein inhibitior + 0.7333 73.33%
P-glycoprotein substrate + 0.8812 88.12%
CYP3A4 substrate + 0.6758 67.58%
CYP2C9 substrate + 0.5853 58.53%
CYP2D6 substrate - 0.8438 84.38%
CYP3A4 inhibition - 0.9336 93.36%
CYP2C9 inhibition - 0.9345 93.45%
CYP2C19 inhibition - 0.9149 91.49%
CYP2D6 inhibition - 0.9348 93.48%
CYP1A2 inhibition - 0.9560 95.60%
CYP2C8 inhibition - 0.6386 63.86%
CYP inhibitory promiscuity - 0.9822 98.22%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6135 61.35%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9041 90.41%
Skin irritation - 0.7921 79.21%
Skin corrosion - 0.9195 91.95%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5134 51.34%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8863 88.63%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.6011 60.11%
Acute Oral Toxicity (c) III 0.6677 66.77%
Estrogen receptor binding + 0.7808 78.08%
Androgen receptor binding + 0.5670 56.70%
Thyroid receptor binding + 0.5390 53.90%
Glucocorticoid receptor binding + 0.6757 67.57%
Aromatase binding + 0.6893 68.93%
PPAR gamma + 0.6921 69.21%
Honey bee toxicity - 0.8296 82.96%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.8380 83.80%

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 99.68% 98.95%
CHEMBL333 P08253 Matrix metalloproteinase-2 99.23% 96.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.36% 90.08%
CHEMBL4588 P22894 Matrix metalloproteinase 8 97.08% 94.66%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.26% 85.14%
CHEMBL3524 P56524 Histone deacetylase 4 95.25% 92.97%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.21% 98.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.83% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.26% 90.71%
CHEMBL283 P08254 Matrix metalloproteinase 3 92.81% 97.29%
CHEMBL332 P03956 Matrix metalloproteinase-1 92.05% 94.50%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 91.60% 96.11%
CHEMBL3837 P07711 Cathepsin L 91.19% 96.61%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.16% 82.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.15% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.95% 97.09%
CHEMBL321 P14780 Matrix metalloproteinase 9 90.95% 92.12%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.85% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.73% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.36% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.13% 96.47%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 89.14% 98.33%
CHEMBL4072 P07858 Cathepsin B 88.73% 93.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.14% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.55% 99.23%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.26% 95.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.20% 89.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.17% 96.38%
CHEMBL3468 P55210 Caspase-7 86.20% 95.68%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.18% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.77% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.90% 97.14%
CHEMBL1075317 P61964 WD repeat-containing protein 5 83.81% 96.33%
CHEMBL3691 Q13822 Autotaxin 83.43% 96.39%
CHEMBL2514 O95665 Neurotensin receptor 2 83.39% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.32% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.24% 93.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.29% 95.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.80% 97.64%
CHEMBL4073 P09237 Matrix metalloproteinase 7 81.72% 97.56%
CHEMBL1902 P62942 FK506-binding protein 1A 81.70% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.60% 95.89%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.57% 85.00%
CHEMBL255 P29275 Adenosine A2b receptor 81.52% 98.59%
CHEMBL217 P14416 Dopamine D2 receptor 81.22% 95.62%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.83% 88.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.49% 94.33%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.08% 97.86%

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 71620037
LOTUS LTS0093897
wikiData Q77381224