PlantaeDB Logo
Login Sign-up

MC-LE

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

Top
Internal ID 4b5fbc13-d8b2-494c-a141-b5ad01f93ca4
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-15-(2-carboxyethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-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/C48H69N7O14/c1-25(2)22-36-46(64)54-40(48(67)68)29(6)42(60)51-34(19-21-39(57)58)45(63)50-33(17-16-26(3)23-27(4)37(69-10)24-32-14-12-11-13-15-32)28(5)41(59)52-35(47(65)66)18-20-38(56)55(9)31(8)44(62)49-30(7)43(61)53-36/h11-17,23,25,27-30,33-37,40H,8,18-22,24H2,1-7,9-10H3,(H,49,62)(H,50,63)(H,51,60)(H,52,59)(H,53,61)(H,54,64)(H,57,58)(H,65,66)(H,67,68)/b17-16+,26-23+/t27-,28-,29-,30+,33-,34-,35+,36-,37-,40+/m0/s1
InChI Key OYGLUIQXUNEURB-BRMCJMJMSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C48H69N7O14
Molecular Weight 968.10 g/mol
Exact Mass 967.49024990 g/mol
Topological Polar Surface Area (TPSA) 316.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 1.43
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 14

Synonyms

Top
DTXSID701047389

2D Structure

Top
2D Structure of MC-LE

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5056 50.56%
Caco-2 - 0.8645 86.45%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6914 69.14%
OATP2B1 inhibitior - 0.7162 71.62%
OATP1B1 inhibitior + 0.8272 82.72%
OATP1B3 inhibitior + 0.8996 89.96%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8890 88.90%
BSEP inhibitior + 0.8103 81.03%
P-glycoprotein inhibitior + 0.7468 74.68%
P-glycoprotein substrate + 0.8369 83.69%
CYP3A4 substrate + 0.7301 73.01%
CYP2C9 substrate + 0.5710 57.10%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition + 0.6257 62.57%
CYP2C9 inhibition - 0.7401 74.01%
CYP2C19 inhibition - 0.7188 71.88%
CYP2D6 inhibition - 0.9051 90.51%
CYP1A2 inhibition - 0.8162 81.62%
CYP2C8 inhibition + 0.7341 73.41%
CYP inhibitory promiscuity - 0.8064 80.64%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6201 62.01%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9025 90.25%
Skin irritation - 0.7687 76.87%
Skin corrosion - 0.9205 92.05%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6877 68.77%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.6139 61.39%
skin sensitisation - 0.8533 85.33%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.9099 90.99%
Acute Oral Toxicity (c) III 0.4955 49.55%
Estrogen receptor binding + 0.7906 79.06%
Androgen receptor binding + 0.7540 75.40%
Thyroid receptor binding + 0.6183 61.83%
Glucocorticoid receptor binding + 0.6619 66.19%
Aromatase binding + 0.5891 58.91%
PPAR gamma + 0.7940 79.40%
Honey bee toxicity - 0.6800 68.00%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9007 90.07%

Targets

Top

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 99.90% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.78% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.56% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.04% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.81% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.37% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 91.34% 90.20%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.69% 97.64%
CHEMBL4072 P07858 Cathepsin B 88.93% 93.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.86% 90.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.46% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.62% 91.11%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.01% 91.71%
CHEMBL221 P23219 Cyclooxygenase-1 86.64% 90.17%
CHEMBL1937 Q92769 Histone deacetylase 2 86.36% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.32% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.35% 97.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.19% 94.45%
CHEMBL3837 P07711 Cathepsin L 84.99% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.61% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.58% 96.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.56% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.15% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.08% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.55% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.19% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 80.51% 91.19%

Plants that contains it

Top
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

Top
PubChem 146684964
LOTUS LTS0148540
wikiData Q104246745