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cyclo[N(Me)Ala-bAla-OGly(allyl)-Pro-Val-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 5f0bdbb1-c40c-4040-a65d-87b9cb21aecc
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,10S,13S,16S,19S)-10,11,14-trimethyl-13,16-di(propan-2-yl)-3-prop-2-enyl-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/C28H45N5O7/c1-9-11-20-26(37)33-15-10-12-19(33)25(36)30-22(16(2)3)27(38)32(8)23(17(4)5)28(39)31(7)18(6)24(35)29-14-13-21(34)40-20/h9,16-20,22-23H,1,10-15H2,2-8H3,(H,29,35)(H,30,36)/t18-,19-,20-,22-,23-/m0/s1
InChI Key QRPSKGICZOQNNG-CWMMHYCISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H45N5O7
Molecular Weight 563.70 g/mol
Exact Mass 563.33189879 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 0.46
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[N(Me)Ala-bAla-OGly(allyl)-Pro-Val-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 - 0.5000 50.00%
Caco-2 - 0.7812 78.12%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.5024 50.24%
OATP2B1 inhibitior - 0.7128 71.28%
OATP1B1 inhibitior + 0.8259 82.59%
OATP1B3 inhibitior + 0.9197 91.97%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6643 66.43%
P-glycoprotein inhibitior + 0.6616 66.16%
P-glycoprotein substrate + 0.7214 72.14%
CYP3A4 substrate + 0.6462 64.62%
CYP2C9 substrate - 0.6043 60.43%
CYP2D6 substrate - 0.8523 85.23%
CYP3A4 inhibition - 0.8524 85.24%
CYP2C9 inhibition - 0.8516 85.16%
CYP2C19 inhibition - 0.8371 83.71%
CYP2D6 inhibition - 0.9387 93.87%
CYP1A2 inhibition - 0.9091 90.91%
CYP2C8 inhibition - 0.6807 68.07%
CYP inhibitory promiscuity - 0.9671 96.71%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5264 52.64%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9301 93.01%
Skin irritation - 0.7801 78.01%
Skin corrosion - 0.9137 91.37%
Ames mutagenesis - 0.5970 59.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4812 48.12%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.6428 64.28%
skin sensitisation - 0.8813 88.13%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6030 60.30%
Acute Oral Toxicity (c) III 0.6330 63.30%
Estrogen receptor binding + 0.6771 67.71%
Androgen receptor binding + 0.5546 55.46%
Thyroid receptor binding + 0.5433 54.33%
Glucocorticoid receptor binding + 0.6264 62.64%
Aromatase binding + 0.6070 60.70%
PPAR gamma + 0.6749 67.49%
Honey bee toxicity - 0.8038 80.38%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity - 0.4894 48.94%

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 98.70% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.90% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.82% 90.08%
CHEMBL4588 P22894 Matrix metalloproteinase 8 97.39% 94.66%
CHEMBL333 P08253 Matrix metalloproteinase-2 97.28% 96.31%
CHEMBL3524 P56524 Histone deacetylase 4 95.20% 92.97%
CHEMBL1902 P62942 FK506-binding protein 1A 94.41% 97.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.10% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 92.48% 94.75%
CHEMBL228 P31645 Serotonin transporter 92.22% 95.51%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.55% 97.09%
CHEMBL332 P03956 Matrix metalloproteinase-1 91.34% 94.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.96% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.50% 99.18%
CHEMBL2996 Q05655 Protein kinase C delta 89.27% 97.79%
CHEMBL321 P14780 Matrix metalloproteinase 9 89.21% 92.12%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.04% 82.38%
CHEMBL3837 P07711 Cathepsin L 88.76% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.21% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.07% 88.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.78% 91.03%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 86.75% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.54% 93.00%
CHEMBL217 P14416 Dopamine D2 receptor 86.23% 95.62%
CHEMBL255 P29275 Adenosine A2b receptor 86.06% 98.59%
CHEMBL325 Q13547 Histone deacetylase 1 85.86% 95.92%
CHEMBL1949 P62937 Cyclophilin A 85.83% 98.57%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.75% 89.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.40% 90.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.08% 90.71%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.03% 93.40%
CHEMBL226 P30542 Adenosine A1 receptor 84.89% 95.93%
CHEMBL299 P17252 Protein kinase C alpha 84.88% 98.03%
CHEMBL4616 Q92847 Ghrelin receptor 84.34% 92.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.94% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.10% 91.11%

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 10393097
LOTUS LTS0029340
wikiData Q105226547