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(DMAdda5)MC-WR

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 e9d1cecd-233b-4137-9456-991979d57fe5
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-(1H-indol-3-ylmethyl)-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/C53H71N11O12/c1-28(24-29(2)42(65)25-34-14-9-8-10-15-34)19-20-37-30(3)45(67)61-40(51(73)74)21-22-43(66)64(7)33(6)48(70)58-32(5)47(69)62-41(26-35-27-57-38-17-12-11-16-36(35)38)50(72)63-44(52(75)76)31(4)46(68)60-39(49(71)59-37)18-13-23-56-53(54)55/h8-12,14-17,19-20,24,27,29-32,37,39-42,44,57,65H,6,13,18,21-23,25-26H2,1-5,7H3,(H,58,70)(H,59,71)(H,60,68)(H,61,67)(H,62,69)(H,63,72)(H,73,74)(H,75,76)(H4,54,55,56)/b20-19+,28-24+/t29-,30-,31-,32+,37-,39-,40+,41-,42-,44+/m0/s1
InChI Key OWWLLCNFDJJXQD-ODXYGVHRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C53H71N11O12
Molecular Weight 1054.20 g/mol
Exact Mass 1053.52836674 g/mol
Topological Polar Surface Area (TPSA) 370.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 0.64
H-Bond Acceptor 11
H-Bond Donor 12
Rotatable Bonds 14

Synonyms

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DTXSID301047432

2D Structure

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2D Structure of (DMAdda5)MC-WR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6078 60.78%
Caco-2 - 0.8656 86.56%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5260 52.60%
OATP2B1 inhibitior - 0.8546 85.46%
OATP1B1 inhibitior + 0.8222 82.22%
OATP1B3 inhibitior + 0.9253 92.53%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9394 93.94%
P-glycoprotein inhibitior + 0.7454 74.54%
P-glycoprotein substrate + 0.8595 85.95%
CYP3A4 substrate + 0.7486 74.86%
CYP2C9 substrate - 0.7913 79.13%
CYP2D6 substrate - 0.8485 84.85%
CYP3A4 inhibition - 0.7726 77.26%
CYP2C9 inhibition - 0.7398 73.98%
CYP2C19 inhibition - 0.7338 73.38%
CYP2D6 inhibition - 0.8717 87.17%
CYP1A2 inhibition - 0.7055 70.55%
CYP2C8 inhibition + 0.7683 76.83%
CYP inhibitory promiscuity - 0.8403 84.03%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5589 55.89%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.8996 89.96%
Skin irritation - 0.7664 76.64%
Skin corrosion - 0.9221 92.21%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7034 70.34%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5288 52.88%
skin sensitisation - 0.8391 83.91%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8419 84.19%
Acute Oral Toxicity (c) III 0.3832 38.32%
Estrogen receptor binding + 0.7112 71.12%
Androgen receptor binding + 0.7219 72.19%
Thyroid receptor binding + 0.6903 69.03%
Glucocorticoid receptor binding + 0.6992 69.92%
Aromatase binding + 0.6573 65.73%
PPAR gamma + 0.7867 78.67%
Honey bee toxicity - 0.6882 68.82%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.8627 86.27%

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 99.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.37% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.95% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.91% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.45% 97.64%
CHEMBL1951 P21397 Monoamine oxidase A 97.28% 91.49%
CHEMBL4644 P41968 Melanocortin receptor 3 95.48% 99.52%
CHEMBL3310 Q96DB2 Histone deacetylase 11 94.77% 88.56%
CHEMBL3837 P07711 Cathepsin L 94.55% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.06% 94.45%
CHEMBL4072 P07858 Cathepsin B 93.81% 93.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.94% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.72% 85.14%
CHEMBL2535 P11166 Glucose transporter 90.97% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.18% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.82% 91.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.70% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.36% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.20% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.10% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.53% 96.47%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.21% 93.03%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.68% 83.10%
CHEMBL255 P29275 Adenosine A2b receptor 84.53% 98.59%
CHEMBL217 P14416 Dopamine D2 receptor 84.32% 95.62%
CHEMBL1255126 O15151 Protein Mdm4 84.21% 90.20%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.20% 99.23%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 83.03% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.70% 95.50%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 80.84% 95.42%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.76% 100.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.57% 96.25%

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 155802256
LOTUS LTS0101534
wikiData Q104246693