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cyclo[Asp-D-N(Me)Val-Ile-D-OAla-Pip-N(Me)Val-D-Val-N(Me)Asp-D-N(Me)aIle-N(Me)Ile]

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 d243adc4-d608-4c31-9e4c-e549cf274cea
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[(3R,6S,9R,12S,15S,18R,21S,24R,27S,30S)-6,15,18-tris[(2S)-butan-2-yl]-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-12-yl]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H93N9O15/c1-19-31(10)41-55(78)79-34(13)49(72)64-25-23-22-24-36(64)51(74)61(16)43(30(8)9)46(69)57-40(28(4)5)53(76)59(14)37(27-39(67)68)52(75)63(18)45(33(12)21-3)54(77)62(17)44(32(11)20-2)48(71)56-35(26-38(65)66)50(73)60(15)42(29(6)7)47(70)58-41/h28-37,40-45H,19-27H2,1-18H3,(H,56,71)(H,57,69)(H,58,70)(H,65,66)(H,67,68)/t31-,32-,33-,34+,35-,36-,37-,40+,41-,42+,43-,44-,45+/m0/s1
InChI Key IZUJJOHFTNOHGI-XJMIFRNKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C55H93N9O15
Molecular Weight 1120.40 g/mol
Exact Mass 1119.67911329 g/mol
Topological Polar Surface Area (TPSA) 310.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 1.96
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[Asp-D-N(Me)Val-Ile-D-OAla-Pip-N(Me)Val-D-Val-N(Me)Asp-D-N(Me)aIle-N(Me)Ile]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8447 84.47%
Caco-2 - 0.8571 85.71%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.4486 44.86%
OATP2B1 inhibitior - 0.8618 86.18%
OATP1B1 inhibitior + 0.8085 80.85%
OATP1B3 inhibitior + 0.8881 88.81%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.5667 56.67%
P-glycoprotein inhibitior + 0.7439 74.39%
P-glycoprotein substrate + 0.8149 81.49%
CYP3A4 substrate + 0.6747 67.47%
CYP2C9 substrate - 0.5700 57.00%
CYP2D6 substrate - 0.8682 86.82%
CYP3A4 inhibition - 0.9395 93.95%
CYP2C9 inhibition - 0.8660 86.60%
CYP2C19 inhibition - 0.8373 83.73%
CYP2D6 inhibition - 0.9361 93.61%
CYP1A2 inhibition - 0.9427 94.27%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9892 98.92%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6558 65.58%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.8988 89.88%
Skin irritation - 0.7786 77.86%
Skin corrosion - 0.9247 92.47%
Ames mutagenesis - 0.6891 68.91%
Human Ether-a-go-go-Related Gene inhibition - 0.5294 52.94%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.6677 66.77%
skin sensitisation - 0.8837 88.37%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8172 81.72%
Acute Oral Toxicity (c) III 0.6566 65.66%
Estrogen receptor binding + 0.8021 80.21%
Androgen receptor binding + 0.7137 71.37%
Thyroid receptor binding + 0.5913 59.13%
Glucocorticoid receptor binding + 0.7081 70.81%
Aromatase binding + 0.6335 63.35%
PPAR gamma + 0.7785 77.85%
Honey bee toxicity - 0.8482 84.82%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity - 0.4832 48.32%

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 99.46% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.67% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.48% 97.25%
CHEMBL333 P08253 Matrix metalloproteinase-2 93.68% 96.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.06% 90.08%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.30% 82.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.25% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.73% 95.56%
CHEMBL1949 P62937 Cyclophilin A 89.51% 98.57%
CHEMBL217 P14416 Dopamine D2 receptor 89.45% 95.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.26% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.15% 93.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.84% 96.47%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.39% 89.50%
CHEMBL1902 P62942 FK506-binding protein 1A 88.37% 97.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.15% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.13% 94.45%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.03% 95.00%
CHEMBL2443 P49862 Kallikrein 7 86.44% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.35% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.56% 93.00%
CHEMBL4072 P07858 Cathepsin B 85.47% 93.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.25% 97.09%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.93% 94.66%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.34% 97.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.15% 90.71%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.43% 90.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.13% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.05% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.67% 93.04%
CHEMBL4071 P08311 Cathepsin G 81.63% 94.64%
CHEMBL332 P03956 Matrix metalloproteinase-1 81.12% 94.50%

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 163067724
LOTUS LTS0211942
wikiData Q105123487