Muscotoxin B
| Internal ID | 8135ecfc-be38-4973-b873-82fa1b526915 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3-[(6R,13S,19R,22S,25E,28S,31R,34S,37S)-34-benzyl-19,31-bis[(2S)-butan-2-yl]-25-ethylidene-9-hydroxy-10-(2-hydroxyheptyl)-22,28-bis(hydroxymethyl)-39-methyl-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-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/C59H92N12O16/c1-8-12-14-20-36(74)27-39-49(77)58(86)63-38(22-23-45(60)75)50(78)61-28-46(76)71-29-32(5)25-44(71)56(84)65-40(26-35-18-15-13-16-19-35)52(80)68-47(33(6)9-2)57(85)67-41(30-72)53(81)62-37(11-4)51(79)66-42(31-73)54(82)69-48(34(7)10-3)59(87)70-24-17-21-43(70)55(83)64-39/h11,13,15-16,18-19,32-34,36,38-44,47-49,72-74,77H,8-10,12,14,17,20-31H2,1-7H3,(H2,60,75)(H,61,78)(H,62,81)(H,63,86)(H,64,83)(H,65,84)(H,66,79)(H,67,85)(H,68,80)(H,69,82)/b37-11+/t32?,33-,34-,36?,38+,39?,40-,41-,42-,43-,44-,47+,48+,49?/m0/s1 |
| InChI Key | IENVYLXDLCRGRL-SIGWKKDNSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C59H92N12O16 |
| Molecular Weight | 1225.40 g/mol |
| Exact Mass | 1224.67542489 g/mol |
| Topological Polar Surface Area (TPSA) | 427.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | -2.97 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 17 |
| 3-[(6R,13S,19R,22S,25E,28S,31R,34S,37S)-34-benzyl-19,31-bis[(2S)-butan-2-yl]-25-ethylidene-9-hydroxy-10-(2-hydroxyheptyl)-22,28-bis(hydroxymethyl)-39-methyl-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-1,4,7,11,17,20,23,26,29,32,35-undecazatricyclo[35.3.0.013,17]tetracontan-6-yl]propanamide |
| 3-((6R,13S,19R,22S,25E,28S,31R,34S,37S)-34-Benzyl-19,31-bis((2S)-butan-2-yl)-25-ethylidene-5,8,9,12,21,24,27,30,33,36-decahydroxy-10-(2-hydroxyheptyl)-22,28-bis(hydroxymethyl)-39-methyl-2,18-dioxo-1,4,7,11,17,20,23,26,29,32,35-undecaazatricyclo(35.3.0.0,)tetraconta-4,7,11,20,23,26,29,32,35-nonaen-6-yl)propanimidate |
| 3-((6R,13S,19R,22S,25E,28S,31R,34S,37S)-34-benzyl-19,31-bis((2S)-butan-2-yl)-25-ethylidene-9-hydroxy-10-(2-hydroxyheptyl)-22,28-bis(hydroxymethyl)-39-methyl-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-1,4,7,11,17,20,23,26,29,32,35-undecazatricyclo(35.3.0.013,17)tetracontan-6-yl)propanamide |
| 3-((6R,9S,15S,18R,21S,23aS,32R,38aS,E)-21-benzyl-6,18-di((S)-sec-butyl)-12-ethylidene-35-hydroxy-36-(2-hydroxyheptyl)-9,15-bis(hydroxymethyl)-25-methyl-5,8,11,14,17,20,23,28,31,34,38-undecaoxohexatriacontahydro-1H,5H-dipyrrolo(1,2-b1:1',2'-g)(1,4,7,10,13,16,19,22,25,28,31)undecaazacyclotetratriacontin-32-yl)propanamide |
| 3-((6R,9S,15S,18R,21S,23aS,32R,38aS,E)-21-benzyl-6,18-di((S)-sec-butyl)-12-ethylidene-35-hydroxy-36-(2-hydroxyheptyl)-9,15-bis(hydroxymethyl)-25-methyl-5,8,11,14,17,20,23,28,31,34,38-undecaoxohexatriacontahydro-1H,5H-dipyrrolo[1,2-b1:1',2'-g][1,4,7,10,13,16,19,22,25,28,31]undecaazacyclotetratriacontin-32-yl)propanamide |
| 3-[(6R,13S,19R,22S,25E,28S,31R,34S,37S)-34-Benzyl-19,31-bis[(2S)-butan-2-yl]-25-ethylidene-5,8,9,12,21,24,27,30,33,36-decahydroxy-10-(2-hydroxyheptyl)-22,28-bis(hydroxymethyl)-39-methyl-2,18-dioxo-1,4,7,11,17,20,23,26,29,32,35-undecaazatricyclo[35.3.0.0,]tetraconta-4,7,11,20,23,26,29,32,35-nonaen-6-yl]propanimidate |
| RefChem:160189 |
| CHEBI:213242 |
| DTXSID701335403 |
| 1653999-48-4 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8708 | 87.08% |
| Caco-2 | - | 0.8647 | 86.47% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5833 | 58.33% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8103 | 81.03% |
| OATP1B3 inhibitior | + | 0.9233 | 92.33% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.9067 | 90.67% |
| BSEP inhibitior | + | 0.9585 | 95.85% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8811 | 88.11% |
| CYP3A4 substrate | + | 0.7425 | 74.25% |
| CYP2C9 substrate | + | 0.5895 | 58.95% |
| CYP2D6 substrate | - | 0.8599 | 85.99% |
| CYP3A4 inhibition | - | 0.8764 | 87.64% |
| CYP2C9 inhibition | - | 0.9021 | 90.21% |
| CYP2C19 inhibition | - | 0.9131 | 91.31% |
| CYP2D6 inhibition | - | 0.9122 | 91.22% |
| CYP1A2 inhibition | - | 0.8994 | 89.94% |
| CYP2C8 inhibition | + | 0.7755 | 77.55% |
| CYP inhibitory promiscuity | - | 0.9786 | 97.86% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5686 | 56.86% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.8969 | 89.69% |
| Skin irritation | - | 0.7601 | 76.01% |
| Skin corrosion | - | 0.9182 | 91.82% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6564 | 65.64% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5696 | 56.96% |
| skin sensitisation | - | 0.8674 | 86.74% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5386 | 53.86% |
| Acute Oral Toxicity (c) | III | 0.6215 | 62.15% |
| Estrogen receptor binding | + | 0.7034 | 70.34% |
| Androgen receptor binding | + | 0.7207 | 72.07% |
| Thyroid receptor binding | + | 0.5523 | 55.23% |
| Glucocorticoid receptor binding | + | 0.7022 | 70.22% |
| Aromatase binding | + | 0.6807 | 68.07% |
| PPAR gamma | + | 0.7732 | 77.32% |
| Honey bee toxicity | - | 0.6986 | 69.86% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5952 | 59.52% |
| Fish aquatic toxicity | + | 0.7760 | 77.60% |
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 | 99.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.54% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.52% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.24% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.12% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.65% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.40% | 97.64% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.46% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.19% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 95.07% | 97.05% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.81% | 93.00% |
| CHEMBL4071 | P08311 | Cathepsin G | 94.32% | 94.64% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 94.12% | 82.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.42% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.73% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.07% | 90.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.39% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.12% | 94.66% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.11% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.72% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.33% | 93.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.80% | 96.47% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.61% | 91.81% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.86% | 93.56% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.82% | 95.00% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 86.72% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.17% | 82.69% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.16% | 92.88% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.09% | 94.08% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 85.56% | 90.24% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.50% | 83.82% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.39% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.13% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.99% | 89.00% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 84.96% | 92.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.86% | 98.03% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.73% | 98.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.18% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.18% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.70% | 99.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.72% | 95.83% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.32% | 95.50% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 146683707 |
| LOTUS | LTS0218628 |
| wikiData | Q104203040 |