mu-Conotoxin G IIIB
| Internal ID | 952d20a7-a22b-4e29-8ed9-8ebe213f84ce |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (3S)-3-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-4-oxo-4-[[(1R,4S,7S,10S,12R,16S,19R,22S,25S,28S,31S,34R,37S,40S,43S,45R,49S,51R,55S,58R,65R,72R)-4,16,31,37-tetrakis(4-aminobutyl)-65-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-22,25,40-tris(3-carbamimidamidopropyl)-28-(carboxymethyl)-12,45,51-trihydroxy-55-[(1R)-1-hydroxyethyl]-7-(2-methylsulfanylethyl)-3,6,9,15,18,21,24,27,30,33,36,39,42,48,54,57,63,71-octadecaoxo-60,61,67,68,74,75-hexathia-2,5,8,14,17,20,23,26,29,32,35,38,41,47,53,56,64,70-octadecazahexacyclo[32.28.7.719,58.010,14.043,47.049,53]hexaheptacontan-72-yl]amino]butanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C101H175N39O30S7/c1-48(76(107)149)120-87(160)64-42-172-173-43-65-88(161)125-54(17-4-8-25-102)80(153)130-63(38-74(147)148)85(158)124-57(21-13-30-117-99(110)111)78(151)123-58(22-14-31-118-100(112)113)83(156)132-66-44-174-176-46-68(134-86(159)62(37-73(145)146)129-77(150)53(106)16-12-29-116-98(108)109)91(164)136-69(47-177-175-45-67(90(163)135-64)133-82(155)56(19-6-10-27-104)122-84(157)60(24-33-171-3)127-93(166)70-34-50(142)39-138(70)95(168)61(128-89(66)162)20-7-11-28-105)92(165)137-75(49(2)141)97(170)140-41-52(144)36-72(140)96(169)139-40-51(143)35-71(139)94(167)126-59(23-15-32-119-101(114)115)79(152)121-55(81(154)131-65)18-5-9-26-103/h48-72,75,141-144H,4-47,102-106H2,1-3H3,(H2,107,149)(H,120,160)(H,121,152)(H,122,157)(H,123,151)(H,124,158)(H,125,161)(H,126,167)(H,127,166)(H,128,162)(H,129,150)(H,130,153)(H,131,154)(H,132,156)(H,133,155)(H,134,159)(H,135,163)(H,136,164)(H,137,165)(H,145,146)(H,147,148)(H4,108,109,116)(H4,110,111,117)(H4,112,113,118)(H4,114,115,119)/t48-,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,75-/m0/s1 |
| InChI Key | LMSUYJUOBAMKKS-NCJWVJNKSA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C101H175N39O30S7 |
| Molecular Weight | 2640.20 g/mol |
| Exact Mass | 2639.1445584 g/mol |
| Topological Polar Surface Area (TPSA) | 1340.00 Ų |
| XlogP | -19.50 |
| Atomic LogP (AlogP) | -15.73 |
| H-Bond Acceptor | 44 |
| H-Bond Donor | 42 |
| Rotatable Bonds | 47 |
| 140678-12-2 |
| mu-Conotoxin GIIIB |
| Conotoxin G IIIB |
| Geographutoxin II |
| UNII-V0392408J4 |
| ?-Conotoxin GIIIB |
| MFCD01076562 |
| Geographutoxin I, 8-L-arginine-14-L-arginine-18-L-methionine-19-L-lysine- |
| L-Alaninamide, L-arginyl-L-alpha-aspartyl-L-cysteinyl-L-cysteinyl-L-threonyl-(4R)-4-hydroxy-L-prolyl-(4R)-4-hydroxy-L-prolyl-L-arginyl-L-lysyl-L-cysteinyl-L-lysyl-L-alpha-aspartyl-L-arginyl-L-arginyl-L-cysteinyl-L-lysyl-(4R)-4-hydroxy-L-prolyl-L- |
| V0392408J4 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5858 | 58.58% |
| Caco-2 | - | 0.8562 | 85.62% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Lysosomes | 0.4338 | 43.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8246 | 82.46% |
| OATP1B3 inhibitior | + | 0.9334 | 93.34% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9660 | 96.60% |
| P-glycoprotein inhibitior | + | 0.7417 | 74.17% |
| P-glycoprotein substrate | + | 0.8851 | 88.51% |
| CYP3A4 substrate | + | 0.7436 | 74.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8263 | 82.63% |
| CYP3A4 inhibition | - | 0.9766 | 97.66% |
| CYP2C9 inhibition | - | 0.8315 | 83.15% |
| CYP2C19 inhibition | - | 0.8078 | 80.78% |
| CYP2D6 inhibition | - | 0.8873 | 88.73% |
| CYP1A2 inhibition | - | 0.8212 | 82.12% |
| CYP2C8 inhibition | + | 0.7810 | 78.10% |
| CYP inhibitory promiscuity | - | 0.9952 | 99.52% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5717 | 57.17% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.8952 | 89.52% |
| Skin irritation | - | 0.7530 | 75.30% |
| Skin corrosion | - | 0.9146 | 91.46% |
| Ames mutagenesis | - | 0.5564 | 55.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7080 | 70.80% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8269 | 82.69% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5994 | 59.94% |
| Acute Oral Toxicity (c) | III | 0.5345 | 53.45% |
| Estrogen receptor binding | - | 0.6039 | 60.39% |
| Androgen receptor binding | + | 0.7612 | 76.12% |
| Thyroid receptor binding | + | 0.8032 | 80.32% |
| Glucocorticoid receptor binding | + | 0.8510 | 85.10% |
| Aromatase binding | + | 0.8233 | 82.33% |
| PPAR gamma | + | 0.7908 | 79.08% |
| Honey bee toxicity | - | 0.6361 | 63.61% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 99.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.78% | 96.09% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 99.40% | 96.11% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 98.79% | 85.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.35% | 98.33% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 98.16% | 97.23% |
| CHEMBL1628481 | P35414 | Apelin receptor | 98.15% | 97.89% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 97.99% | 95.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 97.48% | 97.06% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 97.44% | 96.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 97.07% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.05% | 94.45% |
| CHEMBL236 | P41143 | Delta opioid receptor | 96.99% | 99.35% |
| CHEMBL4801 | P29466 | Caspase-1 | 96.84% | 96.85% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.75% | 100.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 96.72% | 92.32% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 96.40% | 95.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 96.27% | 98.05% |
| CHEMBL1801 | P00747 | Plasminogen | 96.12% | 92.44% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 95.78% | 97.14% |
| CHEMBL2821 | P00748 | Coagulation factor XII | 95.48% | 96.21% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 95.30% | 88.42% |
| CHEMBL4633 | P22001 | Voltage-gated potassium channel subunit Kv1.3 | 95.19% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 95.08% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.00% | 97.09% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 94.76% | 96.03% |
| CHEMBL4071 | P08311 | Cathepsin G | 94.69% | 94.64% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 94.61% | 92.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.55% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.36% | 90.17% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 93.68% | 90.24% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.46% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.97% | 91.11% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 92.79% | 98.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.64% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.24% | 91.19% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 92.05% | 96.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.73% | 91.81% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.70% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.55% | 93.56% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 90.32% | 96.25% |
| CHEMBL3784 | Q09472 | Histone acetyltransferase p300 | 90.23% | 93.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.83% | 97.29% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.05% | 95.93% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 88.83% | 94.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.78% | 92.98% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.55% | 93.10% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.45% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.41% | 100.00% |
| CHEMBL4374 | Q9Y5X4 | Photoreceptor-specific nuclear receptor | 88.21% | 85.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.03% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.96% | 90.08% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 87.69% | 96.00% |
| CHEMBL2068 | P29317 | Ephrin type-A receptor 2 | 87.51% | 97.49% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.49% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.77% | 95.56% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 86.30% | 99.77% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.27% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 86.04% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.97% | 89.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.31% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.16% | 95.89% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 84.75% | 94.55% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 84.40% | 81.58% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.09% | 97.86% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.40% | 85.14% |
| CHEMBL1881 | P43116 | Prostanoid EP2 receptor | 82.88% | 93.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.81% | 95.56% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.25% | 80.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.24% | 98.59% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.03% | 97.21% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 80.96% | 88.10% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.69% | 93.04% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.57% | 100.00% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 80.54% | 88.33% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 80.40% | 98.00% |
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 | 90469965 |
| LOTUS | LTS0239950 |
| wikiData | Q104398026 |