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[DMAdda5]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 935db72f-444e-4c5c-a9b4-e3f2cfac37fc
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8-[(4-hydroxyphenyl)methyl]-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/C51H70N10O13/c1-27(24-28(2)40(63)26-33-12-9-8-10-13-33)15-20-36-29(3)43(65)58-38(49(71)72)21-22-41(64)61(7)32(6)46(68)55-31(5)45(67)59-39(25-34-16-18-35(62)19-17-34)48(70)60-42(50(73)74)30(4)44(66)57-37(47(69)56-36)14-11-23-54-51(52)53/h8-10,12-13,15-20,24,28-31,36-40,42,62-63H,6,11,14,21-23,25-26H2,1-5,7H3,(H,55,68)(H,56,69)(H,57,66)(H,58,65)(H,59,67)(H,60,70)(H,71,72)(H,73,74)(H4,52,53,54)/b20-15+,27-24+/t28-,29-,30-,31+,36-,37-,38+,39-,40-,42+/m0/s1
InChI Key WZIFCFVNRWFPIQ-GAOADQHISA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C51H70N10O13
Molecular Weight 1031.20 g/mol
Exact Mass 1030.51238233 g/mol
Topological Polar Surface Area (TPSA) 374.00 Ų
XlogP 1.70
Atomic LogP (AlogP) -0.13
H-Bond Acceptor 12
H-Bond Donor 12
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [DMAdda5]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 - 0.6340 63.40%
Caco-2 - 0.8661 86.61%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6579 65.79%
OATP2B1 inhibitior - 0.8547 85.47%
OATP1B1 inhibitior + 0.8155 81.55%
OATP1B3 inhibitior + 0.9264 92.64%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8863 88.63%
P-glycoprotein inhibitior + 0.7442 74.42%
P-glycoprotein substrate + 0.8709 87.09%
CYP3A4 substrate + 0.7364 73.64%
CYP2C9 substrate - 0.8065 80.65%
CYP2D6 substrate - 0.8531 85.31%
CYP3A4 inhibition - 0.7744 77.44%
CYP2C9 inhibition - 0.7379 73.79%
CYP2C19 inhibition - 0.7235 72.35%
CYP2D6 inhibition - 0.8782 87.82%
CYP1A2 inhibition - 0.7793 77.93%
CYP2C8 inhibition + 0.7961 79.61%
CYP inhibitory promiscuity - 0.9343 93.43%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5854 58.54%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.9000 90.00%
Skin irritation - 0.7639 76.39%
Skin corrosion - 0.9219 92.19%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6910 69.10%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5087 50.87%
skin sensitisation - 0.8354 83.54%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8115 81.15%
Acute Oral Toxicity (c) I 0.4818 48.18%
Estrogen receptor binding + 0.7339 73.39%
Androgen receptor binding + 0.7674 76.74%
Thyroid receptor binding + 0.6720 67.20%
Glucocorticoid receptor binding + 0.6845 68.45%
Aromatase binding + 0.6471 64.71%
PPAR gamma + 0.7934 79.34%
Honey bee toxicity - 0.7123 71.23%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8863 88.63%

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 99.99% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.84% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.27% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.07% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.30% 91.11%
CHEMBL4072 P07858 Cathepsin B 94.90% 93.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.13% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.97% 97.64%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.21% 91.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.95% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.84% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.83% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.70% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.65% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.54% 90.08%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.35% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.29% 85.14%
CHEMBL2535 P11166 Glucose transporter 89.06% 98.75%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.52% 90.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.39% 93.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.66% 93.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.67% 97.09%
CHEMBL4644 P41968 Melanocortin receptor 3 85.54% 99.52%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.43% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 84.00% 90.20%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.36% 96.47%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.80% 97.33%
CHEMBL217 P14416 Dopamine D2 receptor 81.84% 95.62%
CHEMBL2327 P21452 Neurokinin 2 receptor 81.36% 98.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.13% 89.00%
CHEMBL3837 P07711 Cathepsin L 80.94% 96.61%

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 155802406
LOTUS LTS0248649
wikiData Q104246652