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[D-Asp3,Mser7]MC-LR

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 0b0de30d-4af1-4cb5-999f-28e1f671a8ad
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-8-(2-methylpropyl)-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/C48H74N10O13/c1-26(2)21-35-44(65)57-36(47(69)70)24-39(60)53-33(15-12-20-51-48(49)50)43(64)54-32(17-16-27(3)22-28(4)38(71-8)23-31-13-10-9-11-14-31)29(5)41(62)55-34(46(67)68)18-19-40(61)58(7)37(25-59)45(66)52-30(6)42(63)56-35/h9-11,13-14,16-17,22,26,28-30,32-38,59H,12,15,18-21,23-25H2,1-8H3,(H,52,66)(H,53,60)(H,54,64)(H,55,62)(H,56,63)(H,57,65)(H,67,68)(H,69,70)(H4,49,50,51)/b17-16+,27-22+/t28-,29-,30+,32-,33-,34+,35-,36+,37-,38-/m0/s1
InChI Key HBXZQNYNISTYMB-PRSKPVKISA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C48H74N10O13
Molecular Weight 999.20 g/mol
Exact Mass 998.54368245 g/mol
Topological Polar Surface Area (TPSA) 363.00 Ų
XlogP 1.00
Atomic LogP (AlogP) -0.78
H-Bond Acceptor 12
H-Bond Donor 11
Rotatable Bonds 16

Synonyms

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DTXSID201335139

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7058 70.58%
Caco-2 - 0.8668 86.68%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5998 59.98%
OATP2B1 inhibitior - 0.8562 85.62%
OATP1B1 inhibitior + 0.8144 81.44%
OATP1B3 inhibitior + 0.9232 92.32%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8751 87.51%
P-glycoprotein inhibitior + 0.7464 74.64%
P-glycoprotein substrate + 0.8751 87.51%
CYP3A4 substrate + 0.7382 73.82%
CYP2C9 substrate - 0.8112 81.12%
CYP2D6 substrate - 0.8598 85.98%
CYP3A4 inhibition - 0.8439 84.39%
CYP2C9 inhibition - 0.7621 76.21%
CYP2C19 inhibition - 0.7483 74.83%
CYP2D6 inhibition - 0.9012 90.12%
CYP1A2 inhibition - 0.7731 77.31%
CYP2C8 inhibition + 0.7580 75.80%
CYP inhibitory promiscuity - 0.9742 97.42%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5843 58.43%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.9011 90.11%
Skin irritation - 0.7577 75.77%
Skin corrosion - 0.9199 91.99%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6986 69.86%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5302 53.02%
skin sensitisation - 0.8317 83.17%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6862 68.62%
Acute Oral Toxicity (c) I 0.3944 39.44%
Estrogen receptor binding + 0.7635 76.35%
Androgen receptor binding + 0.7102 71.02%
Thyroid receptor binding + 0.6237 62.37%
Glucocorticoid receptor binding + 0.6563 65.63%
Aromatase binding + 0.6263 62.63%
PPAR gamma + 0.7911 79.11%
Honey bee toxicity - 0.6939 69.39%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.6755 67.55%

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 99.96% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.54% 96.09%
CHEMBL3837 P07711 Cathepsin L 98.55% 96.61%
CHEMBL4072 P07858 Cathepsin B 97.75% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.53% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.01% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.83% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.19% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.54% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.38% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.91% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.61% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 91.28% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.37% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.19% 95.89%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 89.76% 89.67%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.74% 91.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.49% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.89% 93.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.21% 100.00%
CHEMBL2535 P11166 Glucose transporter 82.33% 98.75%
CHEMBL1255126 O15151 Protein Mdm4 81.08% 90.20%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.90% 96.00%
CHEMBL4644 P41968 Melanocortin receptor 3 80.77% 99.52%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.45% 97.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.24% 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 146684704
LOTUS LTS0235881
wikiData Q104246622