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cyclo[Gly-bAla(2-Me,3-Pr)-DL-OVal-DL-N(Me)Val-DL-OVal-DL-N(Me)Tyr(Me)]

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 16ae4e08-3994-451b-a5a3-84e0972a091c
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 11-[(4-methoxyphenyl)methyl]-4,10,18-trimethyl-2,5,8-tri(propan-2-yl)-17-propyl-1,7-dioxa-4,10,13,16-tetrazacyclononadecane-3,6,9,12,15,19-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H56N4O9/c1-12-13-26-23(8)35(45)48-31(22(6)7)34(44)40(10)29(20(2)3)36(46)49-30(21(4)5)33(43)39(9)27(32(42)37-19-28(41)38-26)18-24-14-16-25(47-11)17-15-24/h14-17,20-23,26-27,29-31H,12-13,18-19H2,1-11H3,(H,37,42)(H,38,41)
InChI Key UFZHQKNOTHZBQG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H56N4O9
Molecular Weight 688.90 g/mol
Exact Mass 688.40472938 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 2.73
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[Gly-bAla(2-Me,3-Pr)-DL-OVal-DL-N(Me)Val-DL-OVal-DL-N(Me)Tyr(Me)]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7642 76.42%
Caco-2 - 0.7967 79.67%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.5299 52.99%
OATP2B1 inhibitior + 0.7164 71.64%
OATP1B1 inhibitior + 0.8583 85.83%
OATP1B3 inhibitior + 0.9018 90.18%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8922 89.22%
P-glycoprotein inhibitior + 0.8281 82.81%
P-glycoprotein substrate + 0.8416 84.16%
CYP3A4 substrate + 0.6613 66.13%
CYP2C9 substrate - 0.7778 77.78%
CYP2D6 substrate - 0.8084 80.84%
CYP3A4 inhibition - 0.6238 62.38%
CYP2C9 inhibition - 0.8124 81.24%
CYP2C19 inhibition - 0.7604 76.04%
CYP2D6 inhibition - 0.9082 90.82%
CYP1A2 inhibition - 0.9134 91.34%
CYP2C8 inhibition - 0.5684 56.84%
CYP inhibitory promiscuity - 0.9702 97.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6471 64.71%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9264 92.64%
Skin irritation - 0.7899 78.99%
Skin corrosion - 0.9362 93.62%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3648 36.48%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5790 57.90%
skin sensitisation - 0.8786 87.86%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8833 88.33%
Acute Oral Toxicity (c) III 0.6640 66.40%
Estrogen receptor binding + 0.7597 75.97%
Androgen receptor binding + 0.6904 69.04%
Thyroid receptor binding + 0.5444 54.44%
Glucocorticoid receptor binding + 0.7465 74.65%
Aromatase binding + 0.6078 60.78%
PPAR gamma + 0.7580 75.80%
Honey bee toxicity - 0.7854 78.54%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.7107 71.07%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.47% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.21% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.78% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.81% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.75% 94.45%
CHEMBL255 P29275 Adenosine A2b receptor 94.37% 98.59%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.19% 94.66%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.98% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.43% 95.89%
CHEMBL4208 P20618 Proteasome component C5 90.33% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.69% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.84% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.72% 93.00%
CHEMBL226 P30542 Adenosine A1 receptor 85.61% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.20% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.18% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.11% 96.77%
CHEMBL1949 P62937 Cyclophilin A 84.05% 98.57%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 83.15% 95.53%
CHEMBL333 P08253 Matrix metalloproteinase-2 82.67% 96.31%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.60% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.45% 90.08%
CHEMBL321 P14780 Matrix metalloproteinase 9 82.30% 92.12%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.27% 90.24%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 82.12% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.05% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.27% 91.03%

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 73156113
LOTUS LTS0098075
wikiData Q104198176