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[DMAdda5]MC-FR

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 cf075293-fdda-4438-8e9e-a67d4ae2f006
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-8-benzyl-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-hydroxy-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/C51H70N10O12/c1-28(25-29(2)40(62)27-35-17-12-9-13-18-35)20-21-36-30(3)43(64)58-38(49(70)71)22-23-41(63)61(7)33(6)46(67)55-32(5)45(66)59-39(26-34-15-10-8-11-16-34)48(69)60-42(50(72)73)31(4)44(65)57-37(47(68)56-36)19-14-24-54-51(52)53/h8-13,15-18,20-21,25,29-32,36-40,42,62H,6,14,19,22-24,26-27H2,1-5,7H3,(H,55,67)(H,56,68)(H,57,65)(H,58,64)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b21-20+,28-25+/t29-,30-,31-,32+,36-,37-,38+,39-,40-,42+/m0/s1
InChI Key QOQCTPNZCVODIX-DXENUKDNSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C51H70N10O12
Molecular Weight 1015.20 g/mol
Exact Mass 1014.51746771 g/mol
Topological Polar Surface Area (TPSA) 354.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 0.16
H-Bond Acceptor 11
H-Bond Donor 11
Rotatable Bonds 14

Synonyms

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DTXSID001319226

2D Structure

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2D Structure of [DMAdda5]MC-FR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6992 69.92%
Caco-2 - 0.8670 86.70%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6390 63.90%
OATP2B1 inhibitior - 0.7165 71.65%
OATP1B1 inhibitior + 0.8258 82.58%
OATP1B3 inhibitior + 0.9250 92.50%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9059 90.59%
P-glycoprotein inhibitior + 0.7455 74.55%
P-glycoprotein substrate + 0.8582 85.82%
CYP3A4 substrate + 0.7301 73.01%
CYP2C9 substrate - 0.8071 80.71%
CYP2D6 substrate - 0.8586 85.86%
CYP3A4 inhibition - 0.8018 80.18%
CYP2C9 inhibition - 0.7425 74.25%
CYP2C19 inhibition - 0.7303 73.03%
CYP2D6 inhibition - 0.8826 88.26%
CYP1A2 inhibition - 0.7745 77.45%
CYP2C8 inhibition + 0.7493 74.93%
CYP inhibitory promiscuity - 0.9483 94.83%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5882 58.82%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.9009 90.09%
Skin irritation - 0.7629 76.29%
Skin corrosion - 0.9224 92.24%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6863 68.63%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5462 54.62%
skin sensitisation - 0.8352 83.52%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7983 79.83%
Acute Oral Toxicity (c) I 0.5441 54.41%
Estrogen receptor binding + 0.7497 74.97%
Androgen receptor binding + 0.7471 74.71%
Thyroid receptor binding + 0.6712 67.12%
Glucocorticoid receptor binding + 0.6825 68.25%
Aromatase binding + 0.6392 63.92%
PPAR gamma + 0.7983 79.83%
Honey bee toxicity - 0.7333 73.33%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8466 84.66%

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 99.78% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.39% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.50% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.47% 97.64%
CHEMBL4072 P07858 Cathepsin B 95.35% 93.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.08% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.85% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.80% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.96% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.77% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.37% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.87% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.17% 95.89%
CHEMBL4644 P41968 Melanocortin receptor 3 87.46% 99.52%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.40% 96.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.13% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.55% 90.08%
CHEMBL3837 P07711 Cathepsin L 86.16% 96.61%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.74% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.73% 97.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.20% 91.71%
CHEMBL2535 P11166 Glucose transporter 84.87% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.39% 95.50%
CHEMBL2327 P21452 Neurokinin 2 receptor 83.84% 98.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.72% 100.00%

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 146684738
LOTUS LTS0119084
wikiData Q105225068