PlantaeDB Logo
Login Sign-up

cyclo[DL-Glu(OMe)(OMe)-DL-Trp(b-oxo)-DL-Ser-ObAla(2-Me,3-dec-2-yl)]

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

Top
Internal ID a95a0817-78b5-471d-baa4-184198d3daa4
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name methyl 3-[13-decan-2-yl-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-9-yl]propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H48N4O9/c1-5-6-7-8-9-10-13-20(2)30-21(3)31(42)36-25(16-17-27(40)46-4)32(43)38-28(33(44)37-26(19-39)34(45)47-30)29(41)23-18-35-24-15-12-11-14-22(23)24/h11-12,14-15,18,20-21,25-26,28,30,35,39H,5-10,13,16-17,19H2,1-4H3,(H,36,42)(H,37,44)(H,38,43)
InChI Key YBKSIHZDLOALRC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H48N4O9
Molecular Weight 656.80 g/mol
Exact Mass 656.34212912 g/mol
Topological Polar Surface Area (TPSA) 193.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 2.70
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 14

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of cyclo[DL-Glu(OMe)(OMe)-DL-Trp(b-oxo)-DL-Ser-ObAla(2-Me,3-dec-2-yl)]

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9481 94.81%
Caco-2 - 0.8825 88.25%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5661 56.61%
OATP2B1 inhibitior + 0.5664 56.64%
OATP1B1 inhibitior + 0.8291 82.91%
OATP1B3 inhibitior + 0.9178 91.78%
MATE1 inhibitior - 0.7412 74.12%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9529 95.29%
P-glycoprotein inhibitior + 0.7799 77.99%
P-glycoprotein substrate + 0.8027 80.27%
CYP3A4 substrate + 0.7036 70.36%
CYP2C9 substrate + 1.0000 100.00%
CYP2D6 substrate - 0.8665 86.65%
CYP3A4 inhibition + 0.5256 52.56%
CYP2C9 inhibition - 0.8831 88.31%
CYP2C19 inhibition - 0.9082 90.82%
CYP2D6 inhibition - 0.8961 89.61%
CYP1A2 inhibition - 0.8017 80.17%
CYP2C8 inhibition + 0.6125 61.25%
CYP inhibitory promiscuity - 0.8568 85.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6554 65.54%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9389 93.89%
Skin irritation - 0.7958 79.58%
Skin corrosion - 0.9415 94.15%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7236 72.36%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5414 54.14%
skin sensitisation - 0.8927 89.27%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.6578 65.78%
Acute Oral Toxicity (c) III 0.6194 61.94%
Estrogen receptor binding + 0.8195 81.95%
Androgen receptor binding + 0.7586 75.86%
Thyroid receptor binding - 0.5125 51.25%
Glucocorticoid receptor binding + 0.7346 73.46%
Aromatase binding + 0.6219 62.19%
PPAR gamma + 0.7374 73.74%
Honey bee toxicity - 0.8289 82.89%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6348 63.48%
Fish aquatic toxicity + 0.8353 83.53%

Targets

Top

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
CHEMBL2996 Q05655 Protein kinase C delta 98.79% 97.79%
CHEMBL2581 P07339 Cathepsin D 98.57% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.26% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.43% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.19% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.11% 97.25%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 95.77% 91.81%
CHEMBL299 P17252 Protein kinase C alpha 95.09% 98.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.08% 99.17%
CHEMBL321 P14780 Matrix metalloproteinase 9 93.78% 92.12%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.05% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.55% 99.23%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.39% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.35% 90.08%
CHEMBL2885 P07451 Carbonic anhydrase III 89.31% 87.45%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.87% 92.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.58% 88.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.04% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.56% 96.90%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.85% 92.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.65% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.17% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.90% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 84.31% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.96% 96.47%
CHEMBL255 P29275 Adenosine A2b receptor 83.94% 98.59%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 83.50% 88.42%
CHEMBL230 P35354 Cyclooxygenase-2 81.94% 89.63%
CHEMBL2535 P11166 Glucose transporter 80.90% 98.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.62% 93.03%

Plants that contains it

Top
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

Top
PubChem 85174893
LOTUS LTS0163151
wikiData Q105345900