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[NMe-Ser7]MC-YR

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 b90ca02c-af71-4bbc-aea6-492d3eb0f122
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S,5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-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/C52H74N10O14/c1-28(24-29(2)41(76-7)26-33-12-9-8-10-13-33)15-20-36-30(3)44(66)59-38(50(72)73)21-22-42(65)62(6)40(27-63)49(71)56-32(5)46(68)60-39(25-34-16-18-35(64)19-17-34)48(70)61-43(51(74)75)31(4)45(67)58-37(47(69)57-36)14-11-23-55-52(53)54/h8-10,12-13,15-20,24,29-32,36-41,43,63-64H,11,14,21-23,25-27H2,1-7H3,(H,56,71)(H,57,69)(H,58,67)(H,59,66)(H,60,68)(H,61,70)(H,72,73)(H,74,75)(H4,53,54,55)/b20-15+,28-24+/t29-,30-,31-,32+,36-,37-,38+,39-,40-,41-,43+/m0/s1
InChI Key VCGGYPLSRQMFSB-SNPRYZSRSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C52H74N10O14
Molecular Weight 1063.20 g/mol
Exact Mass 1062.53859707 g/mol
Topological Polar Surface Area (TPSA) 384.00 Ų
XlogP 1.50
Atomic LogP (AlogP) -0.63
H-Bond Acceptor 13
H-Bond Donor 12
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [NMe-Ser7]MC-YR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6091 60.91%
Caco-2 - 0.8669 86.69%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6381 63.81%
OATP2B1 inhibitior - 0.8557 85.57%
OATP1B1 inhibitior + 0.8166 81.66%
OATP1B3 inhibitior + 0.9274 92.74%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8709 87.09%
P-glycoprotein inhibitior + 0.7451 74.51%
P-glycoprotein substrate + 0.8714 87.14%
CYP3A4 substrate + 0.7411 74.11%
CYP2C9 substrate - 0.8104 81.04%
CYP2D6 substrate - 0.8544 85.44%
CYP3A4 inhibition - 0.7851 78.51%
CYP2C9 inhibition - 0.7448 74.48%
CYP2C19 inhibition - 0.7551 75.51%
CYP2D6 inhibition - 0.8815 88.15%
CYP1A2 inhibition - 0.7647 76.47%
CYP2C8 inhibition + 0.8029 80.29%
CYP inhibitory promiscuity - 0.9436 94.36%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5829 58.29%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.8996 89.96%
Skin irritation - 0.7639 76.39%
Skin corrosion - 0.9259 92.59%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6888 68.88%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5552 55.52%
skin sensitisation - 0.8450 84.50%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7234 72.34%
Acute Oral Toxicity (c) III 0.4884 48.84%
Estrogen receptor binding + 0.7440 74.40%
Androgen receptor binding + 0.7382 73.82%
Thyroid receptor binding + 0.6618 66.18%
Glucocorticoid receptor binding + 0.7127 71.27%
Aromatase binding + 0.6449 64.49%
PPAR gamma + 0.7885 78.85%
Honey bee toxicity - 0.6989 69.89%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.7652 76.52%

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 99.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.47% 96.09%
CHEMBL4072 P07858 Cathepsin B 97.91% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.02% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.95% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.59% 94.45%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 95.57% 91.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.71% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.50% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.01% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.81% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.90% 90.08%
CHEMBL3837 P07711 Cathepsin L 92.26% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.10% 97.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.02% 97.64%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 90.12% 90.93%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 89.36% 89.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.91% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 87.80% 94.75%
CHEMBL4644 P41968 Melanocortin receptor 3 87.49% 99.52%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.46% 97.33%
CHEMBL226 P30542 Adenosine A1 receptor 87.45% 95.93%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.86% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.61% 93.10%
CHEMBL2535 P11166 Glucose transporter 84.28% 98.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.27% 93.00%

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 146683855
LOTUS LTS0144141
wikiData Q104246595