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[Mser7]MC-HtyR

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 85f12d20-fb46-4cc6-bbf4-7199bd667937
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S,5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-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(N(C(=O)CCC(NC1=O)C(=O)O)C)CO)C)CCC2=CC=C(C=C2)O)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC3=CC=CC=C3)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](N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CO)C)CCC2=CC=C(C=C2)O)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI InChI=1S/C53H76N10O14/c1-29(26-30(2)42(77-7)27-35-12-9-8-10-13-35)15-21-37-31(3)45(67)61-40(51(73)74)23-24-43(66)63(6)41(28-64)50(72)57-33(5)47(69)60-39(22-18-34-16-19-36(65)20-17-34)49(71)62-44(52(75)76)32(4)46(68)59-38(48(70)58-37)14-11-25-56-53(54)55/h8-10,12-13,15-17,19-21,26,30-33,37-42,44,64-65H,11,14,18,22-25,27-28H2,1-7H3,(H,57,72)(H,58,70)(H,59,68)(H,60,69)(H,61,67)(H,62,71)(H,73,74)(H,75,76)(H4,54,55,56)/b21-15+,29-26+/t30-,31-,32-,33+,37-,38-,39-,40+,41-,42-,44+/m0/s1
InChI Key NIQDHGDEFXYGRF-AHSSRTABSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C53H76N10O14
Molecular Weight 1077.20 g/mol
Exact Mass 1076.55424714 g/mol
Topological Polar Surface Area (TPSA) 384.00 Ų
XlogP 1.80
Atomic LogP (AlogP) -0.24
H-Bond Acceptor 13
H-Bond Donor 12
Rotatable Bonds 17

Synonyms

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DTXSID701046886

2D Structure

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2D Structure of [Mser7]MC-HtyR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6091 60.91%
Caco-2 - 0.8664 86.64%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6381 63.81%
OATP2B1 inhibitior - 0.8553 85.53%
OATP1B1 inhibitior + 0.8085 80.85%
OATP1B3 inhibitior + 0.9274 92.74%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9126 91.26%
P-glycoprotein inhibitior + 0.7454 74.54%
P-glycoprotein substrate + 0.8762 87.62%
CYP3A4 substrate + 0.7415 74.15%
CYP2C9 substrate - 0.8104 81.04%
CYP2D6 substrate - 0.8544 85.44%
CYP3A4 inhibition - 0.7851 78.51%
CYP2C9 inhibition - 0.7448 74.48%
CYP2C19 inhibition - 0.7551 75.51%
CYP2D6 inhibition - 0.8815 88.15%
CYP1A2 inhibition - 0.7647 76.47%
CYP2C8 inhibition + 0.8085 80.85%
CYP inhibitory promiscuity - 0.9436 94.36%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5829 58.29%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.8993 89.93%
Skin irritation - 0.7639 76.39%
Skin corrosion - 0.9259 92.59%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7031 70.31%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5802 58.02%
skin sensitisation - 0.8450 84.50%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8112 81.12%
Acute Oral Toxicity (c) III 0.4884 48.84%
Estrogen receptor binding + 0.7505 75.05%
Androgen receptor binding + 0.7557 75.57%
Thyroid receptor binding + 0.6457 64.57%
Glucocorticoid receptor binding + 0.7047 70.47%
Aromatase binding + 0.6437 64.37%
PPAR gamma + 0.8047 80.47%
Honey bee toxicity - 0.6881 68.81%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.7652 76.52%

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 99.95% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.55% 96.09%
CHEMBL4072 P07858 Cathepsin B 98.34% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.18% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.67% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.65% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.15% 86.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 95.22% 91.71%
CHEMBL3837 P07711 Cathepsin L 94.92% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.82% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.61% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.78% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.28% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.69% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.47% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.40% 90.08%
CHEMBL233 P35372 Mu opioid receptor 90.25% 97.93%
CHEMBL226 P30542 Adenosine A1 receptor 88.49% 95.93%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.01% 97.64%
CHEMBL2535 P11166 Glucose transporter 85.70% 98.75%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 85.54% 95.42%
CHEMBL1937 Q92769 Histone deacetylase 2 84.67% 94.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.90% 93.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.16% 97.33%

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 146684790
LOTUS LTS0061528
wikiData Q105179946