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cyclo[Ala-Val-ObAla(3-Bu)-Gly-Val-D-Leu]

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 a1290e54-81fd-4d6c-b7ab-817344f3288c
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,9R,12S)-19-butyl-6-methyl-9-(2-methylpropyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H49N5O7/c1-9-10-11-19-13-21(34)29-14-22(35)32-23(16(4)5)27(38)31-20(12-15(2)3)26(37)30-18(8)25(36)33-24(17(6)7)28(39)40-19/h15-20,23-24H,9-14H2,1-8H3,(H,29,34)(H,30,37)(H,31,38)(H,32,35)(H,33,36)/t18-,19?,20+,23-,24-/m0/s1
InChI Key MMGAMUCWYNLSNI-OUQCLNPOSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C28H49N5O7
Molecular Weight 567.70 g/mol
Exact Mass 567.36319892 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 0.93
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[Ala-Val-ObAla(3-Bu)-Gly-Val-D-Leu]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8507 85.07%
Caco-2 - 0.8068 80.68%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6374 63.74%
OATP2B1 inhibitior - 0.8559 85.59%
OATP1B1 inhibitior + 0.8601 86.01%
OATP1B3 inhibitior + 0.9027 90.27%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.5583 55.83%
P-glycoprotein inhibitior + 0.7343 73.43%
P-glycoprotein substrate + 0.9204 92.04%
CYP3A4 substrate + 0.6001 60.01%
CYP2C9 substrate - 0.5963 59.63%
CYP2D6 substrate - 0.8701 87.01%
CYP3A4 inhibition - 0.8711 87.11%
CYP2C9 inhibition - 0.9465 94.65%
CYP2C19 inhibition - 0.9200 92.00%
CYP2D6 inhibition - 0.9286 92.86%
CYP1A2 inhibition - 0.9349 93.49%
CYP2C8 inhibition - 0.6138 61.38%
CYP inhibitory promiscuity - 0.9882 98.82%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6498 64.98%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9222 92.22%
Skin irritation - 0.8031 80.31%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.7954 79.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4356 43.56%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.8849 88.49%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.6550 65.50%
Acute Oral Toxicity (c) III 0.6582 65.82%
Estrogen receptor binding + 0.7102 71.02%
Androgen receptor binding + 0.5974 59.74%
Thyroid receptor binding + 0.5969 59.69%
Glucocorticoid receptor binding + 0.6879 68.79%
Aromatase binding + 0.6807 68.07%
PPAR gamma + 0.6411 64.11%
Honey bee toxicity - 0.8632 86.32%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity - 0.3671 36.71%

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 99.06% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.85% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.02% 90.08%
CHEMBL1949 P62937 Cyclophilin A 94.89% 98.57%
CHEMBL299 P17252 Protein kinase C alpha 94.17% 98.03%
CHEMBL220 P22303 Acetylcholinesterase 93.57% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.46% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 93.04% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.29% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.49% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 91.19% 98.59%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.54% 93.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.26% 88.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.43% 94.66%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.60% 91.71%
CHEMBL1937 Q92769 Histone deacetylase 2 85.74% 94.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.49% 96.47%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.19% 97.64%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 83.53% 96.11%
CHEMBL230 P35354 Cyclooxygenase-2 83.01% 89.63%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.73% 90.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.97% 92.88%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.80% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.68% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.62% 95.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.46% 95.83%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.45% 96.90%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.39% 94.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.19% 97.29%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.60% 82.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.49% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.08% 99.17%
CHEMBL3524 P56524 Histone deacetylase 4 80.04% 92.97%

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 44423131
LOTUS LTS0107445
wikiData Q105167728