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MC-(H2)YG

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 bfeb209d-177e-4598-9b6f-ba46c6471fd0
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,18S,19S,22R)-8-[[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]methyl]-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/C48H65N7O13/c1-26(22-27(2)38(68-8)24-32-12-10-9-11-13-32)14-19-35-28(3)43(60)52-36(47(64)65)20-21-40(58)55(7)31(6)45(62)50-30(5)44(61)53-37(23-33-15-17-34(56)18-16-33)46(63)54-41(48(66)67)29(4)42(59)49-25-39(57)51-35/h9-17,19,22,27-30,34-38,41,56H,6,18,20-21,23-25H2,1-5,7-8H3,(H,49,59)(H,50,62)(H,51,57)(H,52,60)(H,53,61)(H,54,63)(H,64,65)(H,66,67)/b19-14+,26-22+/t27-,28-,29-,30+,34-,35-,36+,37-,38-,41+/m0/s1
InChI Key ZZJCPJLRGNEYDX-DELIWHFPSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C48H65N7O13
Molecular Weight 948.10 g/mol
Exact Mass 947.46403515 g/mol
Topological Polar Surface Area (TPSA) 299.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 0.79
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of MC-(H2)YG

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7319 73.19%
Caco-2 - 0.8666 86.66%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7667 76.67%
OATP2B1 inhibitior - 0.5775 57.75%
OATP1B1 inhibitior + 0.8226 82.26%
OATP1B3 inhibitior + 0.9111 91.11%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8622 86.22%
P-glycoprotein inhibitior + 0.7462 74.62%
P-glycoprotein substrate + 0.8668 86.68%
CYP3A4 substrate + 0.7480 74.80%
CYP2C9 substrate - 0.8078 80.78%
CYP2D6 substrate - 0.8688 86.88%
CYP3A4 inhibition - 0.5710 57.10%
CYP2C9 inhibition - 0.7369 73.69%
CYP2C19 inhibition - 0.7861 78.61%
CYP2D6 inhibition - 0.8676 86.76%
CYP1A2 inhibition - 0.8302 83.02%
CYP2C8 inhibition + 0.7957 79.57%
CYP inhibitory promiscuity - 0.8386 83.86%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6149 61.49%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9027 90.27%
Skin irritation - 0.7697 76.97%
Skin corrosion - 0.9316 93.16%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6676 66.76%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5264 52.64%
skin sensitisation - 0.8688 86.88%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7249 72.49%
Acute Oral Toxicity (c) III 0.5833 58.33%
Estrogen receptor binding + 0.7856 78.56%
Androgen receptor binding + 0.7521 75.21%
Thyroid receptor binding + 0.6089 60.89%
Glucocorticoid receptor binding + 0.6480 64.80%
Aromatase binding + 0.5852 58.52%
PPAR gamma + 0.7768 77.68%
Honey bee toxicity - 0.6596 65.96%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.8641 86.41%

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 99.98% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.82% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.79% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.95% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.83% 94.45%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.96% 91.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.36% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.34% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.83% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.72% 90.08%
CHEMBL4072 P07858 Cathepsin B 92.42% 93.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.38% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.12% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.89% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.19% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 87.63% 95.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.35% 91.07%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.70% 90.71%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.15% 97.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.83% 93.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 84.09% 92.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.03% 99.17%
CHEMBL255 P29275 Adenosine A2b receptor 83.09% 98.59%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.74% 97.14%
CHEMBL4208 P20618 Proteasome component C5 81.45% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.75% 89.00%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 80.22% 95.42%

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 146684959
LOTUS LTS0045776
wikiData Q104246738