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[D-Asp3]MC-MR

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 653d7e60-069f-43c2-ace6-c3382a7b08d4
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-8-(2-methylsulfanylethyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H70N10O12S/c1-26(23-27(2)37(69-7)24-31-13-10-9-11-14-31)16-17-32-28(3)40(60)55-35(45(65)66)18-19-39(59)57(6)30(5)42(62)51-29(4)41(61)54-34(20-22-70-8)44(64)56-36(46(67)68)25-38(58)52-33(43(63)53-32)15-12-21-50-47(48)49/h9-11,13-14,16-17,23,27-29,32-37H,5,12,15,18-22,24-25H2,1-4,6-8H3,(H,51,62)(H,52,58)(H,53,63)(H,54,61)(H,55,60)(H,56,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1
InChI Key SAOKRPLOVXDUIY-QTDAUVDESA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C47H70N10O12S
Molecular Weight 999.20 g/mol
Exact Mass 998.48953888 g/mol
Topological Polar Surface Area (TPSA) 368.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 0.08
H-Bond Acceptor 12
H-Bond Donor 10
Rotatable Bonds 16

Synonyms

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[D-Asp3]MC-MR
DTXSID001334804

2D Structure

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2D Structure of [D-Asp3]MC-MR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5810 58.10%
Caco-2 - 0.8636 86.36%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5893 58.93%
OATP2B1 inhibitior - 0.8562 85.62%
OATP1B1 inhibitior + 0.8054 80.54%
OATP1B3 inhibitior + 0.9239 92.39%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9185 91.85%
P-glycoprotein inhibitior + 0.7472 74.72%
P-glycoprotein substrate + 0.8670 86.70%
CYP3A4 substrate + 0.7411 74.11%
CYP2C9 substrate + 0.7740 77.40%
CYP2D6 substrate - 0.8656 86.56%
CYP3A4 inhibition - 0.8911 89.11%
CYP2C9 inhibition - 0.7342 73.42%
CYP2C19 inhibition - 0.7309 73.09%
CYP2D6 inhibition - 0.8931 89.31%
CYP1A2 inhibition - 0.7643 76.43%
CYP2C8 inhibition + 0.7965 79.65%
CYP inhibitory promiscuity - 0.9681 96.81%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5868 58.68%
Eye corrosion - 0.9819 98.19%
Eye irritation - 0.9013 90.13%
Skin irritation - 0.7563 75.63%
Skin corrosion - 0.9186 91.86%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6920 69.20%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5514 55.14%
skin sensitisation - 0.8311 83.11%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6480 64.80%
Acute Oral Toxicity (c) I 0.4946 49.46%
Estrogen receptor binding + 0.7620 76.20%
Androgen receptor binding + 0.7207 72.07%
Thyroid receptor binding + 0.6464 64.64%
Glucocorticoid receptor binding + 0.6442 64.42%
Aromatase binding + 0.6599 65.99%
PPAR gamma + 0.7844 78.44%
Honey bee toxicity - 0.6556 65.56%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.8546 85.46%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.90% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.54% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.40% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.69% 99.17%
CHEMBL4072 P07858 Cathepsin B 94.65% 93.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.86% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.51% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.23% 97.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.69% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.55% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.77% 94.45%
CHEMBL4644 P41968 Melanocortin receptor 3 89.66% 99.52%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.86% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.35% 90.08%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.57% 91.71%
CHEMBL1255126 O15151 Protein Mdm4 86.58% 90.20%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.94% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.43% 93.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.82% 82.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.23% 85.14%
CHEMBL2535 P11166 Glucose transporter 83.57% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.70% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.48% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.34% 97.14%

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 146684780
LOTUS LTS0096411
wikiData Q105249001