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[L-Ser7]MC-RR

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 81ab47f1-70d9-412f-823d-55d09f139cb5
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S,5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,12,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILES (Canonical) CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCC(NC1=O)C(=O)O)CO)C)CCCN=C(N)N)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
SMILES (Isomeric) C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CC[C@@H](NC1=O)C(=O)O)CO)C)CCCN=C(N)N)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI InChI=1S/C48H75N13O13/c1-25(22-26(2)36(74-6)23-30-12-8-7-9-13-30)16-17-31-27(3)39(64)60-34(45(70)71)18-19-37(63)56-35(24-62)44(69)55-29(5)41(66)59-33(15-11-21-54-48(51)52)43(68)61-38(46(72)73)28(4)40(65)58-32(42(67)57-31)14-10-20-53-47(49)50/h7-9,12-13,16-17,22,26-29,31-36,38,62H,10-11,14-15,18-21,23-24H2,1-6H3,(H,55,69)(H,56,63)(H,57,67)(H,58,65)(H,59,66)(H,60,64)(H,61,68)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b17-16+,25-22+/t26-,27-,28-,29+,31-,32-,33-,34+,35-,36-,38+/m0/s1
InChI Key OYVAKSWRYSRRKU-LLELUXQJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C48H75N13O13
Molecular Weight 1042.20 g/mol
Exact Mass 1041.56072950 g/mol
Topological Polar Surface Area (TPSA) 437.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -2.87
H-Bond Acceptor 13
H-Bond Donor 14
Rotatable Bonds 18

Synonyms

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[Ser7]MC-RR
DTXSID601047455

2D Structure

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2D Structure of [L-Ser7]MC-RR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7317 73.17%
Caco-2 - 0.8650 86.50%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7439 74.39%
OATP2B1 inhibitior - 0.8561 85.61%
OATP1B1 inhibitior + 0.8213 82.13%
OATP1B3 inhibitior + 0.9336 93.36%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8921 89.21%
P-glycoprotein inhibitior + 0.7464 74.64%
P-glycoprotein substrate + 0.8370 83.70%
CYP3A4 substrate + 0.7158 71.58%
CYP2C9 substrate + 0.5821 58.21%
CYP2D6 substrate - 0.8572 85.72%
CYP3A4 inhibition - 0.9423 94.23%
CYP2C9 inhibition - 0.8568 85.68%
CYP2C19 inhibition - 0.8387 83.87%
CYP2D6 inhibition - 0.9114 91.14%
CYP1A2 inhibition - 0.8188 81.88%
CYP2C8 inhibition + 0.7350 73.50%
CYP inhibitory promiscuity - 0.9765 97.65%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6174 61.74%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.8995 89.95%
Skin irritation - 0.7652 76.52%
Skin corrosion - 0.9273 92.73%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6825 68.25%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5802 58.02%
skin sensitisation - 0.8270 82.70%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6235 62.35%
Acute Oral Toxicity (c) III 0.5411 54.11%
Estrogen receptor binding + 0.7429 74.29%
Androgen receptor binding + 0.6646 66.46%
Thyroid receptor binding + 0.6442 64.42%
Glucocorticoid receptor binding + 0.6638 66.38%
Aromatase binding + 0.6923 69.23%
PPAR gamma + 0.7807 78.07%
Honey bee toxicity - 0.7226 72.26%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity - 0.6990 69.90%

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 99.63% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.58% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.04% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.08% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.65% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.06% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.01% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.46% 97.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.10% 91.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.74% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.22% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.59% 97.64%
CHEMBL4072 P07858 Cathepsin B 87.85% 93.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.63% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.20% 90.71%
CHEMBL1255126 O15151 Protein Mdm4 84.03% 90.20%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.24% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.52% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.91% 90.08%
CHEMBL3837 P07711 Cathepsin L 81.29% 96.61%
CHEMBL2535 P11166 Glucose transporter 80.12% 98.75%

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 101642888
LOTUS LTS0228452
wikiData Q105203559