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[NMe-Ala7]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 4c88bd8c-66b5-4b5f-ac00-e239aea67e22
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S,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]-1,2,5,12,19-pentamethyl-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/C49H76N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-32,34-38,40H,14,17,20-23,25H2,1-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,32-,34-,35-,36+,37-,38-,40+/m0/s1
InChI Key XVXFRYMCSIZPFI-CMNXQPOWSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C49H76N10O12
Molecular Weight 997.20 g/mol
Exact Mass 996.56441790 g/mol
Topological Polar Surface Area (TPSA) 343.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 0.49
H-Bond Acceptor 11
H-Bond Donor 10
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [NMe-Ala7]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 - 0.4721 47.21%
Caco-2 - 0.8656 86.56%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5878 58.78%
OATP2B1 inhibitior - 0.7168 71.68%
OATP1B1 inhibitior + 0.8279 82.79%
OATP1B3 inhibitior + 0.9230 92.30%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9015 90.15%
P-glycoprotein inhibitior + 0.7469 74.69%
P-glycoprotein substrate + 0.8690 86.90%
CYP3A4 substrate + 0.7315 73.15%
CYP2C9 substrate + 0.5742 57.42%
CYP2D6 substrate - 0.8622 86.22%
CYP3A4 inhibition - 0.8777 87.77%
CYP2C9 inhibition - 0.7576 75.76%
CYP2C19 inhibition - 0.7192 71.92%
CYP2D6 inhibition - 0.8982 89.82%
CYP1A2 inhibition - 0.7941 79.41%
CYP2C8 inhibition + 0.7599 75.99%
CYP inhibitory promiscuity - 0.9603 96.03%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6261 62.61%
Eye corrosion - 0.9841 98.41%
Eye irritation - 0.9015 90.15%
Skin irritation - 0.7630 76.30%
Skin corrosion - 0.9215 92.15%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7006 70.06%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5677 56.77%
skin sensitisation - 0.8323 83.23%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7541 75.41%
Acute Oral Toxicity (c) I 0.7081 70.81%
Estrogen receptor binding + 0.7714 77.14%
Androgen receptor binding + 0.7288 72.88%
Thyroid receptor binding + 0.6227 62.27%
Glucocorticoid receptor binding + 0.6636 66.36%
Aromatase binding + 0.6257 62.57%
PPAR gamma + 0.7916 79.16%
Honey bee toxicity - 0.7027 70.27%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.7542 75.42%

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 99.89% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.73% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.58% 96.09%
CHEMBL3837 P07711 Cathepsin L 97.67% 96.61%
CHEMBL4072 P07858 Cathepsin B 96.51% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.31% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.64% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.89% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.67% 99.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.09% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.22% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.08% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.37% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.27% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.45% 97.09%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.51% 89.67%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.37% 91.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.97% 90.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.96% 96.47%
CHEMBL1937 Q92769 Histone deacetylase 2 84.17% 94.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.65% 96.00%
CHEMBL2535 P11166 Glucose transporter 83.39% 98.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.17% 93.00%
CHEMBL1255126 O15151 Protein Mdm4 82.90% 90.20%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.62% 100.00%

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 155802429
LOTUS LTS0047656
wikiData Q104246603