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[Leu1,MeO-Glu6]MC-HilR

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 6db7f339-fc65-4956-bc45-abfdbcb365d6
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-8-[(2S)-2-methylbutyl]-2-methylidene-5-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H84N10O12/c1-13-31(4)28-42-51(71)63-45(52(72)73)35(8)47(67)59-39(20-17-25-57-54(55)56)49(69)58-38(22-21-32(5)27-33(6)43(75-11)29-37-18-15-14-16-19-37)34(7)46(66)60-40(53(74)76-12)23-24-44(65)64(10)36(9)48(68)61-41(26-30(2)3)50(70)62-42/h14-16,18-19,21-22,27,30-31,33-35,38-43,45H,9,13,17,20,23-26,28-29H2,1-8,10-12H3,(H,58,69)(H,59,67)(H,60,66)(H,61,68)(H,62,70)(H,63,71)(H,72,73)(H4,55,56,57)/b22-21+,32-27+/t31-,33-,34-,35-,38-,39-,40+,41+,42-,43-,45+/m0/s1
InChI Key PZMFYRLMLBDWAA-SJELWDFNSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C54H84N10O12
Molecular Weight 1065.30 g/mol
Exact Mass 1064.62701815 g/mol
Topological Polar Surface Area (TPSA) 332.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 2.12
H-Bond Acceptor 12
H-Bond Donor 9
Rotatable Bonds 18

Synonyms

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[Leu1,MeO-Glu)6]MC-HilR
DTXSID101047729

2D Structure

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2D Structure of [Leu1,MeO-Glu6]MC-HilR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6147 61.47%
Caco-2 - 0.8637 86.37%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5691 56.91%
OATP2B1 inhibitior - 0.8564 85.64%
OATP1B1 inhibitior + 0.8190 81.90%
OATP1B3 inhibitior + 0.9224 92.24%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9393 93.93%
P-glycoprotein inhibitior + 0.7468 74.68%
P-glycoprotein substrate + 0.8734 87.34%
CYP3A4 substrate + 0.7397 73.97%
CYP2C9 substrate - 0.6197 61.97%
CYP2D6 substrate - 0.8723 87.23%
CYP3A4 inhibition - 0.7377 73.77%
CYP2C9 inhibition - 0.7047 70.47%
CYP2C19 inhibition - 0.6673 66.73%
CYP2D6 inhibition - 0.8812 88.12%
CYP1A2 inhibition - 0.7398 73.98%
CYP2C8 inhibition + 0.7840 78.40%
CYP inhibitory promiscuity - 0.9207 92.07%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6007 60.07%
Eye corrosion - 0.9819 98.19%
Eye irritation - 0.8994 89.94%
Skin irritation - 0.7610 76.10%
Skin corrosion - 0.9165 91.65%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7186 71.86%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5302 53.02%
skin sensitisation - 0.8268 82.68%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6575 65.75%
Acute Oral Toxicity (c) I 0.7457 74.57%
Estrogen receptor binding + 0.7384 73.84%
Androgen receptor binding + 0.7638 76.38%
Thyroid receptor binding + 0.6532 65.32%
Glucocorticoid receptor binding + 0.6979 69.79%
Aromatase binding + 0.6812 68.12%
PPAR gamma + 0.8036 80.36%
Honey bee toxicity - 0.6649 66.49%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.8894 88.94%

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 99.83% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.48% 96.09%
CHEMBL4072 P07858 Cathepsin B 98.99% 93.67%
CHEMBL3837 P07711 Cathepsin L 97.80% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.32% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.75% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.01% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.96% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.24% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.75% 97.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.72% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.13% 95.89%
CHEMBL1255126 O15151 Protein Mdm4 89.45% 90.20%
CHEMBL221 P23219 Cyclooxygenase-1 89.31% 90.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.30% 96.47%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.04% 91.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.53% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.13% 97.09%
CHEMBL2535 P11166 Glucose transporter 83.58% 98.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.28% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.03% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.78% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.05% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.00% 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 146683872
LOTUS LTS0218300
wikiData Q104246706