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cyclo[DL-N(Me)Asp-DL-N(Me)xiIle-DL-N(Me)Val-Gly-DL-N(Me)Val-DL-Tyr(Me)-DL-OVal-DL-Pip-DL-N(Me)Val-DL-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 3c41afd0-3c07-4be1-b60b-a6c16b2d8f64
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[18-butan-2-yl-6-[(4-methoxyphenyl)methyl]-10,16,19,22,28-pentamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,24,27-penta(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C58H93N9O14/c1-19-36(12)48-56(77)65(16)45(32(4)5)50(71)59-30-42(68)63(14)46(33(6)7)51(72)60-39(28-37-23-25-38(80-18)26-24-37)58(79)81-49(35(10)11)57(78)67-27-21-20-22-40(67)53(74)64(15)47(34(8)9)52(73)61-44(31(2)3)55(76)62(13)41(29-43(69)70)54(75)66(48)17/h23-26,31-36,39-41,44-49H,19-22,27-30H2,1-18H3,(H,59,71)(H,60,72)(H,61,73)(H,69,70)
InChI Key YVGDGMUNONEDAP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H93N9O14
Molecular Weight 1140.40 g/mol
Exact Mass 1139.68419867 g/mol
Topological Polar Surface Area (TPSA) 282.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 2.57
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[DL-N(Me)Asp-DL-N(Me)xiIle-DL-N(Me)Val-Gly-DL-N(Me)Val-DL-Tyr(Me)-DL-OVal-DL-Pip-DL-N(Me)Val-DL-Val]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5857 58.57%
Caco-2 - 0.8606 86.06%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Lysosomes 0.5582 55.82%
OATP2B1 inhibitior - 0.8562 85.62%
OATP1B1 inhibitior + 0.8078 80.78%
OATP1B3 inhibitior + 0.9211 92.11%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8683 86.83%
P-glycoprotein inhibitior + 0.7497 74.97%
P-glycoprotein substrate + 0.8788 87.88%
CYP3A4 substrate + 0.7270 72.70%
CYP2C9 substrate - 0.5969 59.69%
CYP2D6 substrate - 0.8208 82.08%
CYP3A4 inhibition - 0.8003 80.03%
CYP2C9 inhibition - 0.7706 77.06%
CYP2C19 inhibition - 0.7013 70.13%
CYP2D6 inhibition - 0.8711 87.11%
CYP1A2 inhibition - 0.9371 93.71%
CYP2C8 inhibition + 0.7012 70.12%
CYP inhibitory promiscuity - 0.9699 96.99%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6296 62.96%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9006 90.06%
Skin irritation - 0.7876 78.76%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3695 36.95%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5104 51.04%
skin sensitisation - 0.8875 88.75%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.9197 91.97%
Acute Oral Toxicity (c) III 0.6917 69.17%
Estrogen receptor binding + 0.8112 81.12%
Androgen receptor binding + 0.7415 74.15%
Thyroid receptor binding + 0.6080 60.80%
Glucocorticoid receptor binding + 0.7103 71.03%
Aromatase binding + 0.6547 65.47%
PPAR gamma + 0.8029 80.29%
Honey bee toxicity - 0.7668 76.68%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.7230 72.30%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.71% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.70% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.22% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.65% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.04% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.92% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.67% 93.00%
CHEMBL3837 P07711 Cathepsin L 93.75% 96.61%
CHEMBL4208 P20618 Proteasome component C5 93.05% 90.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.85% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 91.26% 90.17%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.26% 94.66%
CHEMBL1902 P62942 FK506-binding protein 1A 90.16% 97.05%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.52% 82.38%
CHEMBL3492 P49721 Proteasome Macropain subunit 89.09% 90.24%
CHEMBL333 P08253 Matrix metalloproteinase-2 88.22% 96.31%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.93% 97.64%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.62% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.34% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.88% 91.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.82% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.84% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.20% 86.33%
CHEMBL1801 P00747 Plasminogen 83.49% 92.44%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 83.40% 96.69%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.27% 92.62%
CHEMBL4616 Q92847 Ghrelin receptor 82.76% 92.00%
CHEMBL2443 P49862 Kallikrein 7 82.67% 94.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.79% 99.18%
CHEMBL4071 P08311 Cathepsin G 81.58% 94.64%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.04% 91.03%
CHEMBL2535 P11166 Glucose transporter 80.96% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.41% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.08% 93.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 162814262
LOTUS LTS0026738
wikiData Q104202122