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cyclo[DL-N(Me)Ala-bAla-DL-OGly(allyl)-DL-Pro-DL-xiIle-DL-N(Me)xiIle]

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 1de464a4-5f07-4f3d-8c3c-f33ec4daf68b
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 13,16-di(butan-2-yl)-10,11,14-trimethyl-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/C30H49N5O7/c1-9-13-22-28(39)35-17-12-14-21(35)27(38)32-24(18(4)10-2)29(40)34(8)25(19(5)11-3)30(41)33(7)20(6)26(37)31-16-15-23(36)42-22/h9,18-22,24-25H,1,10-17H2,2-8H3,(H,31,37)(H,32,38)
InChI Key HLRYHDDTULAZQQ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H49N5O7
Molecular Weight 591.70 g/mol
Exact Mass 591.36319892 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 1.24
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[DL-N(Me)Ala-bAla-DL-OGly(allyl)-DL-Pro-DL-xiIle-DL-N(Me)xiIle]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6458 64.58%
Caco-2 - 0.7825 78.25%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.5647 56.47%
OATP2B1 inhibitior - 0.5725 57.25%
OATP1B1 inhibitior + 0.8290 82.90%
OATP1B3 inhibitior + 0.9174 91.74%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8165 81.65%
P-glycoprotein inhibitior + 0.7101 71.01%
P-glycoprotein substrate + 0.7187 71.87%
CYP3A4 substrate + 0.6415 64.15%
CYP2C9 substrate - 0.6043 60.43%
CYP2D6 substrate - 0.8523 85.23%
CYP3A4 inhibition - 0.8468 84.68%
CYP2C9 inhibition - 0.8476 84.76%
CYP2C19 inhibition - 0.8522 85.22%
CYP2D6 inhibition - 0.9244 92.44%
CYP1A2 inhibition - 0.8965 89.65%
CYP2C8 inhibition - 0.6343 63.43%
CYP inhibitory promiscuity - 0.9725 97.25%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5179 51.79%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9241 92.41%
Skin irritation - 0.7861 78.61%
Skin corrosion - 0.9212 92.12%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4293 42.93%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6355 63.55%
skin sensitisation - 0.8855 88.55%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.5203 52.03%
Acute Oral Toxicity (c) III 0.6283 62.83%
Estrogen receptor binding + 0.6829 68.29%
Androgen receptor binding + 0.5858 58.58%
Thyroid receptor binding + 0.5535 55.35%
Glucocorticoid receptor binding + 0.6695 66.95%
Aromatase binding + 0.6183 61.83%
PPAR gamma + 0.6620 66.20%
Honey bee toxicity - 0.7890 78.90%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.6680 66.80%

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 98.87% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.35% 97.25%
CHEMBL4588 P22894 Matrix metalloproteinase 8 97.85% 94.66%
CHEMBL333 P08253 Matrix metalloproteinase-2 97.83% 96.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.26% 90.08%
CHEMBL1902 P62942 FK506-binding protein 1A 94.91% 97.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.71% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 92.91% 94.75%
CHEMBL321 P14780 Matrix metalloproteinase 9 92.34% 92.12%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.22% 97.09%
CHEMBL3524 P56524 Histone deacetylase 4 91.93% 92.97%
CHEMBL228 P31645 Serotonin transporter 91.75% 95.51%
CHEMBL332 P03956 Matrix metalloproteinase-1 91.55% 94.50%
CHEMBL255 P29275 Adenosine A2b receptor 91.48% 98.59%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.28% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.61% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.37% 93.40%
CHEMBL325 Q13547 Histone deacetylase 1 90.01% 95.92%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.86% 99.18%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 89.65% 97.50%
CHEMBL4616 Q92847 Ghrelin receptor 88.26% 92.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.05% 95.93%
CHEMBL3837 P07711 Cathepsin L 87.79% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.45% 95.56%
CHEMBL217 P14416 Dopamine D2 receptor 87.33% 95.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.72% 93.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 86.71% 97.47%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 86.05% 95.34%
CHEMBL2996 Q05655 Protein kinase C delta 85.84% 97.79%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.81% 91.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.77% 89.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.75% 90.24%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.20% 88.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.04% 90.71%
CHEMBL2443 P49862 Kallikrein 7 83.96% 94.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.69% 96.47%
CHEMBL299 P17252 Protein kinase C alpha 83.54% 98.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.64% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.01% 100.00%

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 85261982
LOTUS LTS0004223
wikiData Q104167988