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MC-M(O2)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 295ad916-fcdf-4960-874a-54b7fbae364d
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-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylsulfonylethyl)-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/C48H72N10O14S/c1-26(24-27(2)37(72-8)25-32-14-11-10-12-15-32)17-18-33-28(3)40(60)56-36(46(66)67)19-20-38(59)58(7)31(6)43(63)52-30(5)42(62)55-35(21-23-73(9,70)71)45(65)57-39(47(68)69)29(4)41(61)54-34(44(64)53-33)16-13-22-51-48(49)50/h10-12,14-15,17-18,24,27-30,33-37,39H,6,13,16,19-23,25H2,1-5,7-9H3,(H,52,63)(H,53,64)(H,54,61)(H,55,62)(H,56,60)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,26-24+/t27-,28-,29-,30+,33-,34-,35-,36+,37-,39+/m0/s1
InChI Key NHPKXVVXNWNWBU-MCUDKQGFSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C48H72N10O14S
Molecular Weight 1045.20 g/mol
Exact Mass 1044.49501818 g/mol
Topological Polar Surface Area (TPSA) 386.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -0.99
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 16

Synonyms

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DTXSID901046882

2D Structure

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2D Structure of MC-M(O2)R

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4870 48.70%
Caco-2 - 0.8627 86.27%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4160 41.60%
OATP2B1 inhibitior - 0.8556 85.56%
OATP1B1 inhibitior + 0.8205 82.05%
OATP1B3 inhibitior + 0.9338 93.38%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9275 92.75%
P-glycoprotein inhibitior + 0.7459 74.59%
P-glycoprotein substrate + 0.8601 86.01%
CYP3A4 substrate + 0.7382 73.82%
CYP2C9 substrate + 0.7717 77.17%
CYP2D6 substrate - 0.8641 86.41%
CYP3A4 inhibition - 0.8955 89.55%
CYP2C9 inhibition - 0.7241 72.41%
CYP2C19 inhibition - 0.7066 70.66%
CYP2D6 inhibition - 0.8624 86.24%
CYP1A2 inhibition - 0.7336 73.36%
CYP2C8 inhibition + 0.7715 77.15%
CYP inhibitory promiscuity - 0.9761 97.61%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6500 65.00%
Carcinogenicity (trinary) Non-required 0.5866 58.66%
Eye corrosion - 0.9774 97.74%
Eye irritation - 0.8998 89.98%
Skin irritation - 0.7574 75.74%
Skin corrosion - 0.9124 91.24%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7000 70.00%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5889 58.89%
skin sensitisation - 0.8211 82.11%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6525 65.25%
Acute Oral Toxicity (c) III 0.5227 52.27%
Estrogen receptor binding + 0.7486 74.86%
Androgen receptor binding + 0.7263 72.63%
Thyroid receptor binding + 0.6508 65.08%
Glucocorticoid receptor binding + 0.6467 64.67%
Aromatase binding + 0.6583 65.83%
PPAR gamma + 0.7856 78.56%
Honey bee toxicity - 0.6830 68.30%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8828 88.28%

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 99.69% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.50% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.92% 95.56%
CHEMBL4072 P07858 Cathepsin B 96.72% 93.67%
CHEMBL3837 P07711 Cathepsin L 94.32% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.31% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.46% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.45% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.50% 91.11%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.65% 91.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.26% 90.71%
CHEMBL226 P30542 Adenosine A1 receptor 86.64% 95.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.47% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.81% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.38% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.01% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.49% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.22% 97.64%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 83.07% 95.42%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.34% 97.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.58% 97.14%
CHEMBL4644 P41968 Melanocortin receptor 3 81.26% 99.52%
CHEMBL1255126 O15151 Protein Mdm4 81.23% 90.20%
CHEMBL255 P29275 Adenosine A2b receptor 81.21% 98.59%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.07% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.49% 90.08%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.41% 94.66%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.32% 95.00%

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 146684785
LOTUS LTS0138810
wikiData Q105179535