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[D-Asp3,Mser7]MC-RR

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 b7f5f51e-6ac7-4e0f-9244-b7673e192094
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S,5R,8S,11R,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-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/C48H75N13O13/c1-26(22-27(2)37(74-6)23-30-12-8-7-9-13-30)16-17-31-28(3)40(65)59-34(45(70)71)18-19-39(64)61(5)36(25-62)44(69)55-29(4)41(66)58-33(15-11-21-54-48(51)52)43(68)60-35(46(72)73)24-38(63)56-32(42(67)57-31)14-10-20-53-47(49)50/h7-9,12-13,16-17,22,27-29,31-37,62H,10-11,14-15,18-21,23-25H2,1-6H3,(H,55,69)(H,56,63)(H,57,67)(H,58,66)(H,59,65)(H,60,68)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b17-16+,26-22+/t27-,28-,29+,31-,32-,33-,34+,35+,36-,37-/m0/s1
InChI Key JSNLJCSMZZDASS-UPNJEQNISA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C48H75N13O13
Molecular Weight 1042.20 g/mol
Exact Mass 1041.56072950 g/mol
Topological Polar Surface Area (TPSA) 428.00 Ų
XlogP -1.50
Atomic LogP (AlogP) -2.77
H-Bond Acceptor 13
H-Bond Donor 13
Rotatable Bonds 18

Synonyms

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[D-Asp(3),Mser7]MC-RR
DTXSID201335610

2D Structure

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2D Structure of [D-Asp3,Mser7]MC-RR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5565 55.65%
Caco-2 - 0.8657 86.57%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6478 64.78%
OATP2B1 inhibitior - 0.8570 85.70%
OATP1B1 inhibitior + 0.8163 81.63%
OATP1B3 inhibitior + 0.9272 92.72%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8812 88.12%
P-glycoprotein inhibitior + 0.7460 74.60%
P-glycoprotein substrate + 0.8652 86.52%
CYP3A4 substrate + 0.7328 73.28%
CYP2C9 substrate - 0.8112 81.12%
CYP2D6 substrate - 0.8598 85.98%
CYP3A4 inhibition - 0.9156 91.56%
CYP2C9 inhibition - 0.7814 78.14%
CYP2C19 inhibition - 0.7898 78.98%
CYP2D6 inhibition - 0.8959 89.59%
CYP1A2 inhibition - 0.7577 75.77%
CYP2C8 inhibition + 0.7297 72.97%
CYP inhibitory promiscuity - 0.9758 97.58%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5882 58.82%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.8994 89.94%
Skin irritation - 0.7587 75.87%
Skin corrosion - 0.9252 92.52%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6853 68.53%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5427 54.27%
skin sensitisation - 0.8358 83.58%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6881 68.81%
Acute Oral Toxicity (c) III 0.3974 39.74%
Estrogen receptor binding + 0.7222 72.22%
Androgen receptor binding + 0.7004 70.04%
Thyroid receptor binding + 0.6460 64.60%
Glucocorticoid receptor binding + 0.6588 65.88%
Aromatase binding + 0.6979 69.79%
PPAR gamma + 0.7711 77.11%
Honey bee toxicity - 0.7168 71.68%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity - 0.5716 57.16%

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 99.92% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.77% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.54% 96.09%
CHEMBL4072 P07858 Cathepsin B 96.97% 93.67%
CHEMBL3837 P07711 Cathepsin L 96.84% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.39% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.99% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.07% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.30% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.32% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.22% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.82% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.81% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.79% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.87% 90.71%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.75% 91.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.67% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 86.70% 94.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.67% 100.00%
CHEMBL4644 P41968 Melanocortin receptor 3 82.91% 99.52%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.20% 89.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.01% 93.00%
CHEMBL2535 P11166 Glucose transporter 81.08% 98.75%

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 146684696
LOTUS LTS0019622
wikiData Q105134468