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MC-AnaR

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 a522e7ed-a990-43ca-bd1b-d7e5037cce17
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-heptyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-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/C52H80N10O12/c1-10-11-12-13-17-21-38-49(69)61-43(51(72)73)33(5)45(65)58-39(22-18-27-55-52(53)54)48(68)57-37(24-23-30(2)28-31(3)41(74-9)29-36-19-15-14-16-20-36)32(4)44(64)60-40(50(70)71)25-26-42(63)62(8)35(7)47(67)56-34(6)46(66)59-38/h14-16,19-20,23-24,28,31-34,37-41,43H,7,10-13,17-18,21-22,25-27,29H2,1-6,8-9H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,53,54,55)/b24-23+,30-28+/t31-,32-,33-,34+,37-,38-,39-,40+,41-,43+/m0/s1
InChI Key MKFNFTJHXRTWHG-LFTVSPSXSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C52H80N10O12
Molecular Weight 1037.30 g/mol
Exact Mass 1036.59571803 g/mol
Topological Polar Surface Area (TPSA) 343.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 1.93
H-Bond Acceptor 11
H-Bond Donor 10
Rotatable Bonds 19

Synonyms

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DTXSID201047427

2D Structure

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2D Structure of MC-AnaR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6159 61.59%
Caco-2 - 0.8641 86.41%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6686 66.86%
OATP2B1 inhibitior - 0.8569 85.69%
OATP1B1 inhibitior + 0.8113 81.13%
OATP1B3 inhibitior + 0.9208 92.08%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9289 92.89%
P-glycoprotein inhibitior + 0.7453 74.53%
P-glycoprotein substrate + 0.8645 86.45%
CYP3A4 substrate + 0.7360 73.60%
CYP2C9 substrate + 0.5767 57.67%
CYP2D6 substrate - 0.8663 86.63%
CYP3A4 inhibition - 0.8176 81.76%
CYP2C9 inhibition - 0.7156 71.56%
CYP2C19 inhibition - 0.7246 72.46%
CYP2D6 inhibition - 0.8804 88.04%
CYP1A2 inhibition - 0.7250 72.50%
CYP2C8 inhibition + 0.7858 78.58%
CYP inhibitory promiscuity - 0.9435 94.35%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6011 60.11%
Eye corrosion - 0.9827 98.27%
Eye irritation - 0.8995 89.95%
Skin irritation - 0.7608 76.08%
Skin corrosion - 0.9200 92.00%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7046 70.46%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5587 55.87%
skin sensitisation - 0.8359 83.59%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7064 70.64%
Acute Oral Toxicity (c) I 0.5386 53.86%
Estrogen receptor binding + 0.7346 73.46%
Androgen receptor binding + 0.7387 73.87%
Thyroid receptor binding + 0.6542 65.42%
Glucocorticoid receptor binding + 0.6819 68.19%
Aromatase binding + 0.6543 65.43%
PPAR gamma + 0.7765 77.65%
Honey bee toxicity - 0.7110 71.10%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7200 72.00%
Fish aquatic toxicity + 0.9554 95.54%

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 99.95% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.55% 96.09%
CHEMBL4072 P07858 Cathepsin B 98.45% 93.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.57% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.46% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.07% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.10% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.99% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.95% 97.64%
CHEMBL3837 P07711 Cathepsin L 93.59% 96.61%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.24% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.22% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.23% 91.71%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.63% 92.08%
CHEMBL4644 P41968 Melanocortin receptor 3 90.09% 99.52%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.65% 90.71%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.91% 91.81%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.65% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.03% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.04% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.96% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.74% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.28% 95.89%
CHEMBL3891 P07384 Calpain 1 83.17% 93.04%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 82.69% 90.24%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.31% 97.29%
CHEMBL221 P23219 Cyclooxygenase-1 81.85% 90.17%
CHEMBL1255126 O15151 Protein Mdm4 81.18% 90.20%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 80.57% 95.42%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.06% 92.86%

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 155802192
LOTUS LTS0273822
wikiData Q104246663