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cyclo[Arg-ObAla(3-isohexyl)-D-Trp-Hyp]

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 68f2a527-cd8c-4800-a67a-964c237d5ed6
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[3-[(3R,10S,13S,15R)-15-hydroxy-3-(1H-indol-3-ylmethyl)-7-(4-methylpentyl)-2,5,9,12-tetraoxo-8-oxa-1,4,11-triazabicyclo[11.3.0]hexadecan-10-yl]propyl]guanidine
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H45N7O6/c1-18(2)7-5-8-21-15-27(40)36-25(13-19-16-35-23-10-4-3-9-22(19)23)29(42)38-17-20(39)14-26(38)28(41)37-24(30(43)44-21)11-6-12-34-31(32)33/h3-4,9-10,16,18,20-21,24-26,35,39H,5-8,11-15,17H2,1-2H3,(H,36,40)(H,37,41)(H4,32,33,34)/t20-,21?,24+,25-,26+/m1/s1
InChI Key YWSRTGORAXAKFR-FZCAHHSJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H45N7O6
Molecular Weight 611.70 g/mol
Exact Mass 611.34313218 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 0.84
H-Bond Acceptor 7
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[Arg-ObAla(3-isohexyl)-D-Trp-Hyp]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8948 89.48%
Caco-2 - 0.8847 88.47%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.4577 45.77%
OATP2B1 inhibitior - 0.5721 57.21%
OATP1B1 inhibitior + 0.8491 84.91%
OATP1B3 inhibitior + 0.9315 93.15%
MATE1 inhibitior - 0.6068 60.68%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9710 97.10%
P-glycoprotein inhibitior + 0.7667 76.67%
P-glycoprotein substrate + 0.8394 83.94%
CYP3A4 substrate + 0.7165 71.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7916 79.16%
CYP3A4 inhibition - 0.7993 79.93%
CYP2C9 inhibition - 0.8647 86.47%
CYP2C19 inhibition - 0.7793 77.93%
CYP2D6 inhibition - 0.9316 93.16%
CYP1A2 inhibition - 0.8742 87.42%
CYP2C8 inhibition + 0.5795 57.95%
CYP inhibitory promiscuity - 0.9631 96.31%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5905 59.05%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9486 94.86%
Skin irritation - 0.7806 78.06%
Skin corrosion - 0.9277 92.77%
Ames mutagenesis - 0.6511 65.11%
Human Ether-a-go-go-Related Gene inhibition - 0.4580 45.80%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.6271 62.71%
skin sensitisation - 0.8616 86.16%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.5253 52.53%
Acute Oral Toxicity (c) III 0.5882 58.82%
Estrogen receptor binding + 0.7502 75.02%
Androgen receptor binding + 0.6707 67.07%
Thyroid receptor binding - 0.4891 48.91%
Glucocorticoid receptor binding + 0.6426 64.26%
Aromatase binding + 0.6008 60.08%
PPAR gamma + 0.6852 68.52%
Honey bee toxicity - 0.7611 76.11%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8830 88.30%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.58% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.92% 83.82%
CHEMBL2581 P07339 Cathepsin D 98.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.52% 96.09%
CHEMBL204 P00734 Thrombin 97.58% 96.01%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.32% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.00% 94.45%
CHEMBL3310 Q96DB2 Histone deacetylase 11 95.65% 88.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.39% 97.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.64% 97.64%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 93.76% 83.10%
CHEMBL4644 P41968 Melanocortin receptor 3 92.25% 99.52%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.84% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.83% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.47% 89.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.04% 89.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.80% 99.23%
CHEMBL299 P17252 Protein kinase C alpha 89.71% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 89.25% 97.79%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.58% 91.81%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.34% 95.89%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.54% 95.56%
CHEMBL3837 P07711 Cathepsin L 87.36% 96.61%
CHEMBL1951 P21397 Monoamine oxidase A 86.60% 91.49%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.51% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.50% 96.47%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.40% 82.69%
CHEMBL255 P29275 Adenosine A2b receptor 85.62% 98.59%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 82.40% 90.71%
CHEMBL2535 P11166 Glucose transporter 81.61% 98.75%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.29% 96.37%
CHEMBL3401 O75469 Pregnane X receptor 80.96% 94.73%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.42% 85.31%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 80.18% 85.83%
CHEMBL230 P35354 Cyclooxygenase-2 80.14% 89.63%

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 101865494
LOTUS LTS0193114
wikiData Q105367226