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cyclo[N(Me)Ala-bAla-D-ONva-Pro-Ile-N(Me)Val]

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 2555cc63-5b5c-4090-8e69-4ccc25ef59db
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-13-propan-2-yl-3-propyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H49N5O7/c1-9-12-21-27(38)34-16-11-13-20(34)26(37)31-23(18(5)10-2)28(39)33(8)24(17(3)4)29(40)32(7)19(6)25(36)30-15-14-22(35)41-21/h17-21,23-24H,9-16H2,1-8H3,(H,30,36)(H,31,37)/t18-,19-,20-,21+,23-,24-/m0/s1
InChI Key BEPSNABVCPQTFP-OCCJOITDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H49N5O7
Molecular Weight 579.70 g/mol
Exact Mass 579.36319892 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.07
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[N(Me)Ala-bAla-D-ONva-Pro-Ile-N(Me)Val]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6082 60.82%
Caco-2 - 0.7524 75.24%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.6915 69.15%
OATP2B1 inhibitior - 0.7137 71.37%
OATP1B1 inhibitior + 0.8290 82.90%
OATP1B3 inhibitior + 0.9183 91.83%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6048 60.48%
P-glycoprotein inhibitior + 0.6787 67.87%
P-glycoprotein substrate + 0.7957 79.57%
CYP3A4 substrate + 0.6363 63.63%
CYP2C9 substrate + 0.6031 60.31%
CYP2D6 substrate - 0.8429 84.29%
CYP3A4 inhibition - 0.9278 92.78%
CYP2C9 inhibition - 0.8451 84.51%
CYP2C19 inhibition - 0.8231 82.31%
CYP2D6 inhibition - 0.9324 93.24%
CYP1A2 inhibition - 0.9249 92.49%
CYP2C8 inhibition - 0.6834 68.34%
CYP inhibitory promiscuity - 0.9704 97.04%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5805 58.05%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9244 92.44%
Skin irritation - 0.8031 80.31%
Skin corrosion - 0.9147 91.47%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5624 56.24%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation - 0.8937 89.37%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.6533 65.33%
Acute Oral Toxicity (c) III 0.6271 62.71%
Estrogen receptor binding + 0.6696 66.96%
Androgen receptor binding + 0.5565 55.65%
Thyroid receptor binding + 0.5856 58.56%
Glucocorticoid receptor binding + 0.6233 62.33%
Aromatase binding + 0.6061 60.61%
PPAR gamma + 0.6106 61.06%
Honey bee toxicity - 0.8365 83.65%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.5952 59.52%

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 99.27% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.18% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.29% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.66% 96.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 96.58% 96.31%
CHEMBL4588 P22894 Matrix metalloproteinase 8 95.65% 94.66%
CHEMBL255 P29275 Adenosine A2b receptor 95.43% 98.59%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.48% 82.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.21% 97.09%
CHEMBL332 P03956 Matrix metalloproteinase-1 92.18% 94.50%
CHEMBL1902 P62942 FK506-binding protein 1A 90.97% 97.05%
CHEMBL3837 P07711 Cathepsin L 90.68% 96.61%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.21% 99.18%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.11% 95.89%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 89.63% 97.50%
CHEMBL4616 Q92847 Ghrelin receptor 89.53% 92.00%
CHEMBL2996 Q05655 Protein kinase C delta 89.53% 97.79%
CHEMBL226 P30542 Adenosine A1 receptor 88.83% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.77% 90.71%
CHEMBL3524 P56524 Histone deacetylase 4 88.76% 92.97%
CHEMBL325 Q13547 Histone deacetylase 1 87.66% 95.92%
CHEMBL299 P17252 Protein kinase C alpha 86.94% 98.03%
CHEMBL228 P31645 Serotonin transporter 86.94% 95.51%
CHEMBL217 P14416 Dopamine D2 receptor 85.84% 95.62%
CHEMBL1978 P11511 Cytochrome P450 19A1 84.73% 91.76%
CHEMBL321 P14780 Matrix metalloproteinase 9 84.54% 92.12%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.28% 93.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.26% 91.03%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.22% 88.56%
CHEMBL1949 P62937 Cyclophilin A 83.70% 98.57%
CHEMBL3691 Q13822 Autotaxin 83.66% 96.39%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 83.48% 95.34%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.26% 95.50%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.14% 90.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.12% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.65% 95.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.44% 98.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.39% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.08% 97.64%
CHEMBL2443 P49862 Kallikrein 7 80.80% 94.00%

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 101278662
LOTUS LTS0256547
wikiData Q104933340