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Wewakpeptin 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 0c58a9b9-50f6-42a8-aba3-e4c50443c413
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,9R,12S,15S,18S,21S,25R,28S,31S)-9-benzyl-21-[(2S)-butan-2-yl]-13,15,16,18,19,24,24-heptamethyl-25-pent-4-ynyl-12,28-di(propan-2-yl)-10,26-dioxa-1,7,13,16,19,22,29-heptazatricyclo[29.3.0.03,7]tetratriacontane-2,8,11,14,17,20,23,27,30-nonone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H81N7O11/c1-15-17-19-28-41-54(10,11)53(70)56-43(34(7)16-2)50(67)58(13)35(8)46(63)57(12)36(9)47(64)59(14)44(33(5)6)52(69)71-40(31-37-24-20-18-21-25-37)49(66)61-30-23-27-39(61)48(65)60-29-22-26-38(60)45(62)55-42(32(3)4)51(68)72-41/h1,18,20-21,24-25,32-36,38-44H,16-17,19,22-23,26-31H2,2-14H3,(H,55,62)(H,56,70)/t34-,35-,36-,38-,39-,40+,41+,42-,43-,44-/m0/s1
InChI Key WKZYHHMUTTZYND-WMHQRPKNSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C54H81N7O11
Molecular Weight 1004.30 g/mol
Exact Mass 1003.59940643 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 3.73
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Wewakpeptin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6574 65.74%
Caco-2 - 0.8579 85.79%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.5393 53.93%
OATP2B1 inhibitior - 0.8550 85.50%
OATP1B1 inhibitior + 0.8248 82.48%
OATP1B3 inhibitior + 0.9195 91.95%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9786 97.86%
P-glycoprotein inhibitior + 0.7600 76.00%
P-glycoprotein substrate + 0.8340 83.40%
CYP3A4 substrate + 0.7134 71.34%
CYP2C9 substrate - 0.6250 62.50%
CYP2D6 substrate - 0.8312 83.12%
CYP3A4 inhibition - 0.6177 61.77%
CYP2C9 inhibition - 0.7747 77.47%
CYP2C19 inhibition - 0.6783 67.83%
CYP2D6 inhibition - 0.8910 89.10%
CYP1A2 inhibition - 0.9065 90.65%
CYP2C8 inhibition + 0.6981 69.81%
CYP inhibitory promiscuity - 0.8990 89.90%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.5899 58.99%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9035 90.35%
Skin irritation - 0.7890 78.90%
Skin corrosion - 0.9093 90.93%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7001 70.01%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5642 56.42%
skin sensitisation - 0.8814 88.14%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7596 75.96%
Acute Oral Toxicity (c) III 0.6723 67.23%
Estrogen receptor binding + 0.8224 82.24%
Androgen receptor binding + 0.7415 74.15%
Thyroid receptor binding + 0.6458 64.58%
Glucocorticoid receptor binding + 0.7185 71.85%
Aromatase binding + 0.6505 65.05%
PPAR gamma + 0.8184 81.84%
Honey bee toxicity - 0.7440 74.40%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9327 93.27%

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 99.80% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 97.77% 90.17%
CHEMBL333 P08253 Matrix metalloproteinase-2 97.75% 96.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.25% 96.09%
CHEMBL3524 P56524 Histone deacetylase 4 96.73% 92.97%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.19% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 95.80% 82.38%
CHEMBL3837 P07711 Cathepsin L 95.38% 96.61%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.19% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.97% 86.33%
CHEMBL1902 P62942 FK506-binding protein 1A 93.91% 97.05%
CHEMBL4072 P07858 Cathepsin B 92.81% 93.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.67% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.55% 97.64%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.43% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.19% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 89.83% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.49% 85.14%
CHEMBL321 P14780 Matrix metalloproteinase 9 88.75% 92.12%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.90% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.61% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.14% 94.45%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.36% 94.66%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.47% 88.56%
CHEMBL2996 Q05655 Protein kinase C delta 84.47% 97.79%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.35% 99.23%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.57% 99.18%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.16% 93.03%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 80.66% 91.43%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.63% 98.33%
CHEMBL255 P29275 Adenosine A2b receptor 80.39% 98.59%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.32% 90.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.06% 97.14%

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 11343673
LOTUS LTS0212445
wikiData Q77566727