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cyclo[DL-N(Me)Ala-DL-N(Me)Leu-DL-N(Me)xiIle-DL-Val-bAla(2,3-diMe)-DL-Leu-DL-Phe-DL-OVal-DL-Pro]

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 482945e7-e557-440f-8f1d-0e815db20c5e
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 6-benzyl-19-butan-2-yl-12,13,20,23,25,26-hexamethyl-9,22-bis(2-methylpropyl)-3,16-di(propan-2-yl)-4-oxa-1,7,10,14,17,20,23,26-octazabicyclo[26.3.0]hentriacontane-2,5,8,11,15,18,21,24,27-nonone
SMILES (Canonical) CCC(C)C1C(=O)NC(C(=O)NC(C(C(=O)NC(C(=O)NC(C(=O)OC(C(=O)N2CCCC2C(=O)N(C(C(=O)N(C(C(=O)N1C)CC(C)C)C)C)C)C(C)C)CC3=CC=CC=C3)CC(C)C)C)C)C(C)C
SMILES (Isomeric) CCC(C)C1C(=O)NC(C(=O)NC(C(C(=O)NC(C(=O)NC(C(=O)OC(C(=O)N2CCCC2C(=O)N(C(C(=O)N(C(C(=O)N1C)CC(C)C)C)C)C)C(C)C)CC3=CC=CC=C3)CC(C)C)C)C)C(C)C
InChI InChI=1S/C53H86N8O10/c1-17-33(10)43-48(65)57-42(31(6)7)47(64)54-35(12)34(11)45(62)55-38(26-29(2)3)46(63)56-39(28-37-22-19-18-20-23-37)53(70)71-44(32(8)9)52(69)61-25-21-24-40(61)50(67)58(14)36(13)49(66)59(15)41(27-30(4)5)51(68)60(43)16/h18-20,22-23,29-36,38-44H,17,21,24-28H2,1-16H3,(H,54,64)(H,55,62)(H,56,63)(H,57,65)
InChI Key QGVOFCJSCWSNCO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H86N8O10
Molecular Weight 995.30 g/mol
Exact Mass 994.64669097 g/mol
Topological Polar Surface Area (TPSA) 224.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 3.69
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[DL-N(Me)Ala-DL-N(Me)Leu-DL-N(Me)xiIle-DL-Val-bAla(2,3-diMe)-DL-Leu-DL-Phe-DL-OVal-DL-Pro]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5992 59.92%
Caco-2 - 0.8584 85.84%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.5172 51.72%
OATP2B1 inhibitior - 0.5672 56.72%
OATP1B1 inhibitior + 0.8229 82.29%
OATP1B3 inhibitior + 0.9191 91.91%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8549 85.49%
P-glycoprotein inhibitior + 0.7593 75.93%
P-glycoprotein substrate + 0.8502 85.02%
CYP3A4 substrate + 0.6974 69.74%
CYP2C9 substrate - 0.6147 61.47%
CYP2D6 substrate - 0.8144 81.44%
CYP3A4 inhibition - 0.6766 67.66%
CYP2C9 inhibition - 0.7759 77.59%
CYP2C19 inhibition - 0.8038 80.38%
CYP2D6 inhibition - 0.9047 90.47%
CYP1A2 inhibition - 0.8590 85.90%
CYP2C8 inhibition + 0.6400 64.00%
CYP inhibitory promiscuity - 0.9126 91.26%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6790 67.90%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9040 90.40%
Skin irritation - 0.7797 77.97%
Skin corrosion - 0.9206 92.06%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6623 66.23%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.6258 62.58%
skin sensitisation - 0.8735 87.35%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7600 76.00%
Acute Oral Toxicity (c) III 0.6657 66.57%
Estrogen receptor binding + 0.8010 80.10%
Androgen receptor binding + 0.7292 72.92%
Thyroid receptor binding + 0.5984 59.84%
Glucocorticoid receptor binding + 0.7137 71.37%
Aromatase binding + 0.6390 63.90%
PPAR gamma + 0.8040 80.40%
Honey bee toxicity - 0.7642 76.42%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9197 91.97%

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 99.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.29% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.47% 97.64%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 95.35% 82.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.15% 97.25%
CHEMBL333 P08253 Matrix metalloproteinase-2 95.06% 96.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.47% 95.56%
CHEMBL1949 P62937 Cyclophilin A 94.21% 98.57%
CHEMBL1978 P11511 Cytochrome P450 19A1 93.87% 91.76%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.73% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.63% 90.08%
CHEMBL221 P23219 Cyclooxygenase-1 90.73% 90.17%
CHEMBL1902 P62942 FK506-binding protein 1A 90.73% 97.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.41% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.05% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.18% 94.45%
CHEMBL5203 P33316 dUTP pyrophosphatase 86.86% 99.18%
CHEMBL3837 P07711 Cathepsin L 86.70% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.02% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.79% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.35% 95.89%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.26% 95.00%
CHEMBL255 P29275 Adenosine A2b receptor 83.05% 98.59%
CHEMBL4072 P07858 Cathepsin B 82.98% 93.67%
CHEMBL4616 Q92847 Ghrelin receptor 82.40% 92.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.98% 98.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.44% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 80.49% 94.73%

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 163062029
LOTUS LTS0003236
wikiData Q104195808