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Wewakpeptin D

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 25082cbf-6e30-4718-985d-e7df2d269a06
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-pentyl-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) CCCCCC1C(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)OC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)O1)C(C)C)CC4=CC=CC=C4)C(C)C)C)C)C)C)C)C(C)CC)(C)C
SMILES (Isomeric) CCCCC[C@@H]1C(C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)O1)C(C)C)CC4=CC=CC=C4)C(C)C)C)C)C)C)C)[C@@H](C)CC)(C)C
InChI InChI=1S/C54H85N7O11/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/h18,20-21,24-25,32-36,38-44H,15-17,19,22-23,26-31H2,1-14H3,(H,55,62)(H,56,70)/t34-,35-,36-,38-,39-,40+,41+,42-,43-,44-/m0/s1
InChI Key UUCAGRLWNLHYHI-WMHQRPKNSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C54H85N7O11
Molecular Weight 1008.30 g/mol
Exact Mass 1007.63070655 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP 7.70
Atomic LogP (AlogP) 4.50
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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DTXSID401334775

2D Structure

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2D Structure of Wewakpeptin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7229 72.29%
Caco-2 - 0.8539 85.39%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.5428 54.28%
OATP2B1 inhibitior - 0.8550 85.50%
OATP1B1 inhibitior + 0.8216 82.16%
OATP1B3 inhibitior + 0.9168 91.68%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9669 96.69%
P-glycoprotein inhibitior + 0.7640 76.40%
P-glycoprotein substrate + 0.8564 85.64%
CYP3A4 substrate + 0.7045 70.45%
CYP2C9 substrate - 0.8149 81.49%
CYP2D6 substrate - 0.8245 82.45%
CYP3A4 inhibition - 0.7882 78.82%
CYP2C9 inhibition - 0.7952 79.52%
CYP2C19 inhibition - 0.7004 70.04%
CYP2D6 inhibition - 0.9042 90.42%
CYP1A2 inhibition - 0.9274 92.74%
CYP2C8 inhibition + 0.6748 67.48%
CYP inhibitory promiscuity - 0.9282 92.82%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5957 59.57%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9047 90.47%
Skin irritation - 0.7921 79.21%
Skin corrosion - 0.9093 90.93%
Ames mutagenesis - 0.7891 78.91%
Human Ether-a-go-go-Related Gene inhibition + 0.7022 70.22%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5892 58.92%
skin sensitisation - 0.8893 88.93%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6833 68.33%
Acute Oral Toxicity (c) III 0.6846 68.46%
Estrogen receptor binding + 0.8233 82.33%
Androgen receptor binding + 0.7473 74.73%
Thyroid receptor binding + 0.6502 65.02%
Glucocorticoid receptor binding + 0.7355 73.55%
Aromatase binding + 0.6211 62.11%
PPAR gamma + 0.8170 81.70%
Honey bee toxicity - 0.7847 78.47%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5750 57.50%
Fish aquatic toxicity + 0.9156 91.56%

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 99.86% 98.95%
CHEMBL3524 P56524 Histone deacetylase 4 97.24% 92.97%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.58% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.55% 96.09%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 96.10% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.93% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.72% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.14% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.74% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.68% 94.45%
CHEMBL333 P08253 Matrix metalloproteinase-2 93.58% 96.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.42% 86.33%
CHEMBL1902 P62942 FK506-binding protein 1A 93.24% 97.05%
CHEMBL221 P23219 Cyclooxygenase-1 88.77% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.36% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.79% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.49% 93.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.28% 88.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.78% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 84.39% 97.79%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.29% 99.23%
CHEMBL3202 P48147 Prolyl endopeptidase 83.91% 90.65%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.88% 94.66%
CHEMBL321 P14780 Matrix metalloproteinase 9 82.82% 92.12%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.52% 97.14%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.13% 99.18%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.61% 98.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.55% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.31% 100.00%

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 11434643
LOTUS LTS0114413
wikiData Q77503144