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MC-HtyR

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 91660fae-4130-40b8-a4c1-7c957608a259
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxyphenyl)ethyl]-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/C53H74N10O13/c1-29(27-30(2)42(76-8)28-36-13-10-9-11-14-36)16-22-38-31(3)45(66)61-41(51(72)73)24-25-43(65)63(7)34(6)48(69)57-33(5)47(68)60-40(23-19-35-17-20-37(64)21-18-35)50(71)62-44(52(74)75)32(4)46(67)59-39(49(70)58-38)15-12-26-56-53(54)55/h9-11,13-14,16-18,20-22,27,30-33,38-42,44,64H,6,12,15,19,23-26,28H2,1-5,7-8H3,(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H,61,66)(H,62,71)(H,72,73)(H,74,75)(H4,54,55,56)/b22-16+,29-27+/t30-,31-,32-,33+,38-,39-,40-,41+,42-,44+/m0/s1
InChI Key YQFCSOPLXLDHPK-CWXGWYCISA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C53H74N10O13
Molecular Weight 1059.20 g/mol
Exact Mass 1058.54368245 g/mol
Topological Polar Surface Area (TPSA) 363.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 0.91
H-Bond Acceptor 12
H-Bond Donor 11
Rotatable Bonds 16

Synonyms

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Microcystin-HtyR
DTXSID901016184
478001-08-0

2D Structure

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2D Structure of MC-HtyR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6575 65.75%
Caco-2 - 0.8649 86.49%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6528 65.28%
OATP2B1 inhibitior - 0.8554 85.54%
OATP1B1 inhibitior + 0.8083 80.83%
OATP1B3 inhibitior + 0.9275 92.75%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9157 91.57%
P-glycoprotein inhibitior + 0.7458 74.58%
P-glycoprotein substrate + 0.8748 87.48%
CYP3A4 substrate + 0.7439 74.39%
CYP2C9 substrate + 0.5788 57.88%
CYP2D6 substrate - 0.8600 86.00%
CYP3A4 inhibition - 0.7179 71.79%
CYP2C9 inhibition - 0.7087 70.87%
CYP2C19 inhibition - 0.6949 69.49%
CYP2D6 inhibition - 0.8702 87.02%
CYP1A2 inhibition - 0.7660 76.60%
CYP2C8 inhibition + 0.8166 81.66%
CYP inhibitory promiscuity - 0.8709 87.09%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5891 58.91%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.8993 89.93%
Skin irritation - 0.7647 76.47%
Skin corrosion - 0.9227 92.27%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7113 71.13%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5639 56.39%
skin sensitisation - 0.8394 83.94%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8355 83.55%
Acute Oral Toxicity (c) I 0.5398 53.98%
Estrogen receptor binding + 0.7152 71.52%
Androgen receptor binding + 0.7768 77.68%
Thyroid receptor binding + 0.6752 67.52%
Glucocorticoid receptor binding + 0.7002 70.02%
Aromatase binding + 0.6690 66.90%
PPAR gamma + 0.7871 78.71%
Honey bee toxicity - 0.6648 66.48%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9002 90.02%

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 99.92% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.81% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.56% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.56% 91.11%
CHEMBL4072 P07858 Cathepsin B 96.77% 93.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.57% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.49% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.85% 86.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 95.70% 91.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.12% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.63% 95.89%
CHEMBL3837 P07711 Cathepsin L 92.22% 96.61%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.11% 90.71%
CHEMBL233 P35372 Mu opioid receptor 91.06% 97.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.00% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.79% 100.00%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 88.95% 95.42%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.84% 97.64%
CHEMBL1255126 O15151 Protein Mdm4 88.00% 90.20%
CHEMBL2535 P11166 Glucose transporter 87.24% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.76% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.02% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.15% 93.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.51% 97.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.23% 90.08%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 82.01% 95.34%
CHEMBL1951 P21397 Monoamine oxidase A 80.89% 91.49%

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 15160480
LOTUS LTS0114937
wikiData Q105352209