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[Me-Ala1]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 eb784511-351e-494e-bf1f-76facd939870
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-8-(2-methylbutyl)-2-methylidene-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/C50H76N10O12/c1-11-27(2)25-38-47(67)59-41(49(70)71)31(6)43(63)56-36(18-15-23-53-50(51)52)46(66)55-35(20-19-28(3)24-29(4)39(72-10)26-34-16-13-12-14-17-34)30(5)42(62)57-37(48(68)69)21-22-40(61)60(9)33(8)45(65)54-32(7)44(64)58-38/h12-14,16-17,19-20,24,27,29-32,35-39,41H,8,11,15,18,21-23,25-26H2,1-7,9-10H3,(H,54,65)(H,55,66)(H,56,63)(H,57,62)(H,58,64)(H,59,67)(H,68,69)(H,70,71)(H4,51,52,53)/b20-19+,28-24+/t27?,29-,30-,31-,32+,35-,36-,37+,38-,39-,41+/m0/s1
InChI Key PJPFCNPJHGMQBK-JWTIMSCKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C50H76N10O12
Molecular Weight 1009.20 g/mol
Exact Mass 1008.56441790 g/mol
Topological Polar Surface Area (TPSA) 343.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 1.01
H-Bond Acceptor 11
H-Bond Donor 10
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [Me-Ala1]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 - 0.4756 47.56%
Caco-2 - 0.8654 86.54%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5566 55.66%
OATP2B1 inhibitior - 0.8554 85.54%
OATP1B1 inhibitior + 0.8162 81.62%
OATP1B3 inhibitior + 0.9240 92.40%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9129 91.29%
P-glycoprotein inhibitior + 0.7461 74.61%
P-glycoprotein substrate + 0.8579 85.79%
CYP3A4 substrate + 0.7380 73.80%
CYP2C9 substrate + 0.5767 57.67%
CYP2D6 substrate - 0.8663 86.63%
CYP3A4 inhibition - 0.8031 80.31%
CYP2C9 inhibition - 0.7085 70.85%
CYP2C19 inhibition - 0.6860 68.60%
CYP2D6 inhibition - 0.8797 87.97%
CYP1A2 inhibition - 0.7354 73.54%
CYP2C8 inhibition + 0.7881 78.81%
CYP inhibitory promiscuity - 0.9256 92.56%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5993 59.93%
Eye corrosion - 0.9825 98.25%
Eye irritation - 0.9007 90.07%
Skin irritation - 0.7617 76.17%
Skin corrosion - 0.9197 91.97%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7105 71.05%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5639 56.39%
skin sensitisation - 0.8297 82.97%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7127 71.27%
Acute Oral Toxicity (c) I 0.6806 68.06%
Estrogen receptor binding + 0.7619 76.19%
Androgen receptor binding + 0.7494 74.94%
Thyroid receptor binding + 0.6414 64.14%
Glucocorticoid receptor binding + 0.6637 66.37%
Aromatase binding + 0.6543 65.43%
PPAR gamma + 0.7890 78.90%
Honey bee toxicity - 0.6886 68.86%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8436 84.36%

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 99.81% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.59% 96.09%
CHEMBL4072 P07858 Cathepsin B 98.39% 93.67%
CHEMBL3837 P07711 Cathepsin L 96.22% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.90% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.23% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.17% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.92% 94.45%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 92.34% 91.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.69% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.65% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.09% 97.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.81% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.40% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.78% 97.09%
CHEMBL1255126 O15151 Protein Mdm4 86.62% 90.20%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.68% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.45% 96.47%
CHEMBL4644 P41968 Melanocortin receptor 3 82.89% 99.52%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.79% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.40% 93.00%
CHEMBL2535 P11166 Glucose transporter 81.62% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.39% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.23% 96.00%

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 146683840
LOTUS LTS0243836
wikiData Q105210067