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Muscotoxin C

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 31ceaa69-3b16-47d2-ae73-6564dac0e8db
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 3-[(6R,13S,19R,22S,28S,31R,34S,37S)-34-benzyl-19-[(2S)-butan-2-yl]-25-ethylidene-9-hydroxy-10-(2-hydroxyheptyl)-22,28-bis(hydroxymethyl)-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-31-propan-2-yl-1,4,7,11,17,20,23,26,29,32,35-undecazatricyclo[35.3.0.013,17]tetracontan-6-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C57H88N12O16/c1-7-10-12-19-34(72)27-37-47(75)56(84)61-36(22-23-43(58)73)48(76)59-28-44(74)68-24-15-20-41(68)53(81)63-38(26-33-17-13-11-14-18-33)50(78)66-45(31(4)5)55(83)65-39(29-70)51(79)60-35(9-3)49(77)64-40(30-71)52(80)67-46(32(6)8-2)57(85)69-25-16-21-42(69)54(82)62-37/h9,11,13-14,17-18,31-32,34,36-42,45-47,70-72,75H,7-8,10,12,15-16,19-30H2,1-6H3,(H2,58,73)(H,59,76)(H,60,79)(H,61,84)(H,62,82)(H,63,81)(H,64,77)(H,65,83)(H,66,78)(H,67,80)/t32-,34?,36+,37?,38-,39-,40-,41-,42-,45+,46+,47?/m0/s1
InChI Key BMPIZPUAPRMYEH-XSHUOMFLSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C57H88N12O16
Molecular Weight 1197.40 g/mol
Exact Mass 1196.64412477 g/mol
Topological Polar Surface Area (TPSA) 427.00 Ų
XlogP 0.70
Atomic LogP (AlogP) -3.60
H-Bond Acceptor 16
H-Bond Donor 14
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Muscotoxin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9010 90.10%
Caco-2 - 0.8643 86.43%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5972 59.72%
OATP2B1 inhibitior - 0.8598 85.98%
OATP1B1 inhibitior + 0.8156 81.56%
OATP1B3 inhibitior + 0.9212 92.12%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.8817 88.17%
BSEP inhibitior + 0.9662 96.62%
P-glycoprotein inhibitior + 0.7422 74.22%
P-glycoprotein substrate + 0.8787 87.87%
CYP3A4 substrate + 0.7376 73.76%
CYP2C9 substrate + 0.5895 58.95%
CYP2D6 substrate - 0.8599 85.99%
CYP3A4 inhibition - 0.8446 84.46%
CYP2C9 inhibition - 0.8867 88.67%
CYP2C19 inhibition - 0.8936 89.36%
CYP2D6 inhibition - 0.9180 91.80%
CYP1A2 inhibition - 0.9069 90.69%
CYP2C8 inhibition + 0.7616 76.16%
CYP inhibitory promiscuity - 0.9750 97.50%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5696 56.96%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.8971 89.71%
Skin irritation - 0.7589 75.89%
Skin corrosion - 0.9100 91.00%
Ames mutagenesis - 0.7337 73.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6463 64.63%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5966 59.66%
skin sensitisation - 0.8610 86.10%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6442 64.42%
Acute Oral Toxicity (c) III 0.6274 62.74%
Estrogen receptor binding + 0.7182 71.82%
Androgen receptor binding + 0.7130 71.30%
Thyroid receptor binding + 0.5520 55.20%
Glucocorticoid receptor binding + 0.6696 66.96%
Aromatase binding + 0.6777 67.77%
PPAR gamma + 0.7592 75.92%
Honey bee toxicity - 0.7166 71.66%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5952 59.52%
Fish aquatic toxicity + 0.8332 83.32%

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
CHEMBL2581 P07339 Cathepsin D 99.88% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.62% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.65% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 98.63% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.89% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.29% 97.25%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.33% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.94% 95.89%
CHEMBL4071 P08311 Cathepsin G 95.29% 94.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.16% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.80% 90.08%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.76% 82.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.42% 95.56%
CHEMBL1902 P62942 FK506-binding protein 1A 91.85% 97.05%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.95% 93.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.85% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.24% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.10% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.55% 97.09%
CHEMBL4588 P22894 Matrix metalloproteinase 8 89.34% 94.66%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.19% 85.14%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 87.44% 91.81%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.36% 95.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.27% 93.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.70% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.56% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.63% 100.00%
CHEMBL2443 P49862 Kallikrein 7 84.98% 94.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.84% 92.88%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.75% 99.17%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.69% 95.83%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.22% 97.29%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.21% 98.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.85% 97.14%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.68% 94.08%
CHEMBL4616 Q92847 Ghrelin receptor 81.82% 92.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.92% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 80.82% 95.93%
CHEMBL333 P08253 Matrix metalloproteinase-2 80.32% 96.31%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.26% 95.50%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.19% 99.18%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.18% 88.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.00% 95.89%

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 146684084
LOTUS LTS0117899
wikiData Q104938487