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cyclo[N(Me)Ala-bAla-D-OLeu-Pro-Val-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 198e0405-a9cf-48bf-9e49-c06a2eaed013
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3R,10S,13S,16S,19S)-10,11-dimethyl-3-(2-methylpropyl)-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILES (Canonical) CC1C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1C)C(C)C)C(C)C)CC(C)C
SMILES (Isomeric) C[C@H]1C(=O)NCCC(=O)O[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C)C(C)C)C(C)C)CC(C)C
InChI InChI=1S/C28H47N5O7/c1-15(2)14-20-27(38)33-13-9-10-19(33)25(36)30-22(16(3)4)26(37)31-23(17(5)6)28(39)32(8)18(7)24(35)29-12-11-21(34)40-20/h15-20,22-23H,9-14H2,1-8H3,(H,29,35)(H,30,36)(H,31,37)/t18-,19-,20+,22-,23-/m0/s1
InChI Key IHARKRRTQHMKSF-GDXKHXNESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H47N5O7
Molecular Weight 565.70 g/mol
Exact Mass 565.34754886 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 0.58
H-Bond Acceptor 7
H-Bond Donor 3
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-D-OLeu-Pro-Val-Val]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7232 72.32%
Caco-2 - 0.7894 78.94%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.6550 65.50%
OATP2B1 inhibitior - 0.8516 85.16%
OATP1B1 inhibitior + 0.8539 85.39%
OATP1B3 inhibitior + 0.9223 92.23%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.5852 58.52%
P-glycoprotein inhibitior + 0.6476 64.76%
P-glycoprotein substrate + 0.7555 75.55%
CYP3A4 substrate + 0.6060 60.60%
CYP2C9 substrate + 0.6031 60.31%
CYP2D6 substrate - 0.8429 84.29%
CYP3A4 inhibition - 0.9474 94.74%
CYP2C9 inhibition - 0.8549 85.49%
CYP2C19 inhibition - 0.8572 85.72%
CYP2D6 inhibition - 0.9476 94.76%
CYP1A2 inhibition - 0.9293 92.93%
CYP2C8 inhibition - 0.8030 80.30%
CYP inhibitory promiscuity - 0.9848 98.48%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5811 58.11%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9391 93.91%
Skin irritation - 0.7911 79.11%
Skin corrosion - 0.9157 91.57%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6446 64.46%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6428 64.28%
skin sensitisation - 0.8913 89.13%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7133 71.33%
Acute Oral Toxicity (c) III 0.6247 62.47%
Estrogen receptor binding + 0.6491 64.91%
Androgen receptor binding + 0.5998 59.98%
Thyroid receptor binding + 0.5788 57.88%
Glucocorticoid receptor binding + 0.6112 61.12%
Aromatase binding + 0.5917 59.17%
PPAR gamma + 0.6155 61.55%
Honey bee toxicity - 0.8584 85.84%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.6547 65.47%

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 98.84% 98.95%
CHEMBL333 P08253 Matrix metalloproteinase-2 97.92% 96.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.86% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.34% 97.25%
CHEMBL4588 P22894 Matrix metalloproteinase 8 96.58% 94.66%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.00% 96.09%
CHEMBL332 P03956 Matrix metalloproteinase-1 95.65% 94.50%
CHEMBL3837 P07711 Cathepsin L 94.77% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.43% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.11% 85.14%
CHEMBL1902 P62942 FK506-binding protein 1A 91.25% 97.05%
CHEMBL3524 P56524 Histone deacetylase 4 91.04% 92.97%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.44% 99.18%
CHEMBL226 P30542 Adenosine A1 receptor 90.07% 95.93%
CHEMBL321 P14780 Matrix metalloproteinase 9 89.67% 92.12%
CHEMBL255 P29275 Adenosine A2b receptor 89.57% 98.59%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.33% 88.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.96% 90.71%
CHEMBL4616 Q92847 Ghrelin receptor 88.69% 92.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.67% 82.38%
CHEMBL1937 Q92769 Histone deacetylase 2 87.39% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.04% 95.89%
CHEMBL228 P31645 Serotonin transporter 86.66% 95.51%
CHEMBL217 P14416 Dopamine D2 receptor 86.40% 95.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.01% 95.56%
CHEMBL1949 P62937 Cyclophilin A 85.07% 98.57%
CHEMBL204 P00734 Thrombin 84.14% 96.01%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.65% 96.47%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.31% 90.24%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 83.28% 97.50%
CHEMBL2996 Q05655 Protein kinase C delta 82.86% 97.79%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.80% 90.93%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.75% 91.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.27% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.63% 93.04%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.61% 93.40%

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 44575692
LOTUS LTS0187214
wikiData Q105112895