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(D-Leu1)MC-FR

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 edb57246-7090-4e7f-aa19-946b837ac973
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-8-benzyl-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-5-(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/C55H78N10O12/c1-31(2)27-42-51(71)63-43(29-37-17-12-10-13-18-37)52(72)64-46(54(75)76)35(6)48(68)60-40(21-16-26-58-55(56)57)50(70)59-39(23-22-32(3)28-33(4)44(77-9)30-38-19-14-11-15-20-38)34(5)47(67)61-41(53(73)74)24-25-45(66)65(8)36(7)49(69)62-42/h10-15,17-20,22-23,28,31,33-35,39-44,46H,7,16,21,24-27,29-30H2,1-6,8-9H3,(H,59,70)(H,60,68)(H,61,67)(H,62,69)(H,63,71)(H,64,72)(H,73,74)(H,75,76)(H4,56,57,58)/b23-22+,32-28+/t33-,34-,35-,39-,40-,41+,42+,43-,44-,46+/m0/s1
InChI Key OWZKCYUKKHQPDU-JCBPHERESA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C55H78N10O12
Molecular Weight 1071.30 g/mol
Exact Mass 1070.58006796 g/mol
Topological Polar Surface Area (TPSA) 343.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 1.84
H-Bond Acceptor 11
H-Bond Donor 10
Rotatable Bonds 17

Synonyms

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DTXSID001047433

2D Structure

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2D Structure of (D-Leu1)MC-FR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5485 54.85%
Caco-2 - 0.8660 86.60%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5793 57.93%
OATP2B1 inhibitior - 0.8548 85.48%
OATP1B1 inhibitior + 0.8321 83.21%
OATP1B3 inhibitior + 0.9250 92.50%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9188 91.88%
P-glycoprotein inhibitior + 0.7461 74.61%
P-glycoprotein substrate + 0.8640 86.40%
CYP3A4 substrate + 0.7385 73.85%
CYP2C9 substrate + 0.5767 57.67%
CYP2D6 substrate - 0.8663 86.63%
CYP3A4 inhibition - 0.6469 64.69%
CYP2C9 inhibition - 0.6950 69.50%
CYP2C19 inhibition - 0.6583 65.83%
CYP2D6 inhibition - 0.8796 87.96%
CYP1A2 inhibition - 0.7636 76.36%
CYP2C8 inhibition + 0.7727 77.27%
CYP inhibitory promiscuity - 0.8952 89.52%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5986 59.86%
Eye corrosion - 0.9823 98.23%
Eye irritation - 0.8995 89.95%
Skin irritation - 0.7623 76.23%
Skin corrosion - 0.9192 91.92%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7543 75.43%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5552 55.52%
skin sensitisation - 0.8349 83.49%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7709 77.09%
Acute Oral Toxicity (c) I 0.7446 74.46%
Estrogen receptor binding + 0.7372 73.72%
Androgen receptor binding + 0.7576 75.76%
Thyroid receptor binding + 0.6724 67.24%
Glucocorticoid receptor binding + 0.6989 69.89%
Aromatase binding + 0.6468 64.68%
PPAR gamma + 0.7957 79.57%
Honey bee toxicity - 0.6849 68.49%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9463 94.63%

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 100.00% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.82% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.62% 96.09%
CHEMBL3837 P07711 Cathepsin L 97.28% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.31% 95.56%
CHEMBL4072 P07858 Cathepsin B 95.87% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.48% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.44% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.88% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.05% 97.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.78% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.14% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.31% 91.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.81% 95.89%
CHEMBL4644 P41968 Melanocortin receptor 3 89.65% 99.52%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.15% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.58% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.42% 93.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.31% 96.47%
CHEMBL1951 P21397 Monoamine oxidase A 84.69% 91.49%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.92% 97.33%
CHEMBL1255126 O15151 Protein Mdm4 83.90% 90.20%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.98% 90.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.51% 100.00%
CHEMBL2535 P11166 Glucose transporter 81.06% 98.75%

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 155802257
LOTUS LTS0162223
wikiData Q104246716