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MC-Y(OMe)R

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 9da02672-c140-4695-aca5-361e450a67a1
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxy-3-methoxyphenyl)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/C53H74N10O14/c1-28(24-29(2)41(76-8)26-34-14-11-10-12-15-34)17-19-36-30(3)45(66)60-38(51(72)73)20-22-43(65)63(7)33(6)48(69)57-32(5)47(68)61-39(25-35-18-21-40(64)42(27-35)77-9)50(71)62-44(52(74)75)31(4)46(67)59-37(49(70)58-36)16-13-23-56-53(54)55/h10-12,14-15,17-19,21,24,27,29-32,36-39,41,44,64H,6,13,16,20,22-23,25-26H2,1-5,7-9H3,(H,57,69)(H,58,70)(H,59,67)(H,60,66)(H,61,68)(H,62,71)(H,72,73)(H,74,75)(H4,54,55,56)/b19-17+,28-24+/t29-,30-,31-,32+,36-,37-,38+,39-,41-,44+/m0/s1
InChI Key QKOFRVHIRGJZFD-IQEZPTFASA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C53H74N10O14
Molecular Weight 1075.20 g/mol
Exact Mass 1074.53859707 g/mol
Topological Polar Surface Area (TPSA) 373.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 0.53
H-Bond Acceptor 13
H-Bond Donor 11
Rotatable Bonds 16

Synonyms

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DTXSID801104388

2D Structure

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2D Structure of MC-Y(OMe)R

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7228 72.28%
Caco-2 - 0.8638 86.38%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6457 64.57%
OATP2B1 inhibitior - 0.8556 85.56%
OATP1B1 inhibitior + 0.8233 82.33%
OATP1B3 inhibitior + 0.9272 92.72%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9320 93.20%
P-glycoprotein inhibitior + 0.7457 74.57%
P-glycoprotein substrate + 0.8629 86.29%
CYP3A4 substrate + 0.7464 74.64%
CYP2C9 substrate + 0.5805 58.05%
CYP2D6 substrate - 0.8492 84.92%
CYP3A4 inhibition - 0.7071 70.71%
CYP2C9 inhibition - 0.7138 71.38%
CYP2C19 inhibition - 0.7282 72.82%
CYP2D6 inhibition - 0.8831 88.31%
CYP1A2 inhibition - 0.7752 77.52%
CYP2C8 inhibition + 0.8345 83.45%
CYP inhibitory promiscuity - 0.9209 92.09%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5989 59.89%
Eye corrosion - 0.9822 98.22%
Eye irritation - 0.8989 89.89%
Skin irritation - 0.7610 76.10%
Skin corrosion - 0.9218 92.18%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7214 72.14%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5049 50.49%
skin sensitisation - 0.8400 84.00%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8608 86.08%
Acute Oral Toxicity (c) I 0.4103 41.03%
Estrogen receptor binding + 0.7243 72.43%
Androgen receptor binding + 0.7732 77.32%
Thyroid receptor binding + 0.6831 68.31%
Glucocorticoid receptor binding + 0.7057 70.57%
Aromatase binding + 0.6852 68.52%
PPAR gamma + 0.7836 78.36%
Honey bee toxicity - 0.6664 66.64%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8944 89.44%

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 99.97% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.72% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.69% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.24% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.87% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.30% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.12% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 96.96% 90.20%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.66% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.77% 95.89%
CHEMBL2535 P11166 Glucose transporter 93.58% 98.75%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.50% 91.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.14% 90.71%
CHEMBL4644 P41968 Melanocortin receptor 3 91.60% 99.52%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.51% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.57% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.01% 85.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.54% 97.64%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.21% 97.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.56% 99.15%
CHEMBL217 P14416 Dopamine D2 receptor 83.90% 95.62%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.83% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 83.47% 91.49%
CHEMBL340 P08684 Cytochrome P450 3A4 83.33% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.66% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.24% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.75% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.37% 97.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.22% 92.88%

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 155802286
LOTUS LTS0044181
wikiData Q104246720