conotoxin GII
| Internal ID | aabe02d9-0e1d-4030-a4cc-8cbfd67b874b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (4S)-4-amino-5-[[(1R,7S,10S,13S,16S,19R,24R,27S,33S,36S,43R)-7-(4-aminobutyl)-13-benzyl-19-carbamoyl-16-(hydroxymethyl)-10,27-bis(1H-imidazol-5-ylmethyl)-36-methyl-2,5,8,11,14,17,25,28,34,37,44-undecaoxo-21,22,40,41-tetrathia-3,6,9,12,15,18,26,29,35,38,45-undecazatricyclo[22.14.7.029,33]pentatetracontan-43-yl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | CC1C(=O)NC2CSSCC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC2=O)CCCCN)CC3=CN=CN3)CC4=CC=CC=C4)CO)C(=O)N)C(=O)NC(C(=O)N5CCCC5C(=O)N1)CC6=CN=CN6)NC(=O)C(CCC(=O)O)N |
| SMILES (Isomeric) | C[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC2=O)CCCCN)CC3=CN=CN3)CC4=CC=CC=C4)CO)C(=O)N)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N1)CC6=CN=CN6)NC(=O)[C@H](CCC(=O)O)N |
| InChI | InChI=1S/C57H81N19O16S4/c1-29-47(82)73-40-24-94-96-25-41(74-48(83)33(59)12-13-45(79)80)55(90)75-42(54(89)70-37(18-32-20-62-28-65-32)57(92)76-15-7-11-43(76)56(91)66-29)26-95-93-23-39(46(60)81)72-53(88)38(22-77)71-51(86)35(16-30-8-3-2-4-9-30)68-52(87)36(17-31-19-61-27-64-31)69-50(85)34(10-5-6-14-58)67-44(78)21-63-49(40)84/h2-4,8-9,19-20,27-29,33-43,77H,5-7,10-18,21-26,58-59H2,1H3,(H2,60,81)(H,61,64)(H,62,65)(H,63,84)(H,66,91)(H,67,78)(H,68,87)(H,69,85)(H,70,89)(H,71,86)(H,72,88)(H,73,82)(H,74,83)(H,75,90)(H,79,80)/t29-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1 |
| InChI Key | GBQKLTZKGNZVHO-PVGVDLJESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C57H81N19O16S4 |
| Molecular Weight | 1416.60 g/mol |
| Exact Mass | 1415.49915227 g/mol |
| Topological Polar Surface Area (TPSA) | 652.00 Ų |
| XlogP | -7.50 |
| Atomic LogP (AlogP) | -6.28 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 17 |
| Conotoxin G II |
| 76862-66-3 |
| (4S)-4-amino-5-[[(1R,7S,10S,13S,16S,19R,24R,27S,33S,36S,43R)-7-(4-aminobutyl)-13-benzyl-19-carbamoyl-16-(hydroxymethyl)-10,27-bis(1H-imidazol-5-ylmethyl)-36-methyl-2,5,8,11,14,17,25,28,34,37,44-undecaoxo-21,22,40,41-tetrathia-3,6,9,12,15,18,26,29,35,38,45-undecazatricyclo[22.14.7.029,33]pentatetracontan-43-yl]amino]-5-oxopentanoic acid |
| Conotoxin G I, 4-L-histidine-9-L-lysine-11-L-phenylalanine- |
| (4S)-4-amino-5-(((1R,7S,10S,13S,16S,19R,24R,27S,33S,36S,43R)-7-(4-aminobutyl)-13-benzyl-19-carbamoyl-16-(hydroxymethyl)-10,27-bis(1H-imidazol-5-ylmethyl)-36-methyl-2,5,8,11,14,17,25,28,34,37,44-undecaoxo-21,22,40,41-tetrathia-3,6,9,12,15,18,26,29,35,38,45-undecazatricyclo(22.14.7.029,33)pentatetracontan-43-yl)amino)-5-oxopentanoic acid |
| RefChem:127805 |
| alpha-Conotoxin G II |
| L-Cysteinamide, L-alpha-glutamyl-L-cysteinyl-L-cysteinyl-L-histidyl-L-prolyl-L-alanyl-L-cysteinylglycyl-L-lysyl-L-histidyl-L-phenylalanyl-L-seryl-, cyclic (2-7),(3-13)-bis(disulfide) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8657 | 86.57% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4567 | 45.67% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8338 | 83.38% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.8628 | 86.28% |
| OCT2 inhibitior | - | 0.8612 | 86.12% |
| BSEP inhibitior | + | 0.9421 | 94.21% |
| P-glycoprotein inhibitior | + | 0.7424 | 74.24% |
| P-glycoprotein substrate | + | 0.8835 | 88.35% |
| CYP3A4 substrate | + | 0.7404 | 74.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8394 | 83.94% |
| CYP3A4 inhibition | - | 0.9432 | 94.32% |
| CYP2C9 inhibition | - | 0.8901 | 89.01% |
| CYP2C19 inhibition | - | 0.8750 | 87.50% |
| CYP2D6 inhibition | - | 0.9166 | 91.66% |
| CYP1A2 inhibition | - | 0.9014 | 90.14% |
| CYP2C8 inhibition | + | 0.7908 | 79.08% |
| CYP inhibitory promiscuity | - | 0.9679 | 96.79% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6101 | 61.01% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.8962 | 89.62% |
| Skin irritation | - | 0.7616 | 76.16% |
| Skin corrosion | - | 0.9308 | 93.08% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6753 | 67.53% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8548 | 85.48% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.4504 | 45.04% |
| Acute Oral Toxicity (c) | III | 0.5376 | 53.76% |
| Estrogen receptor binding | + | 0.5920 | 59.20% |
| Androgen receptor binding | + | 0.6505 | 65.05% |
| Thyroid receptor binding | + | 0.6794 | 67.94% |
| Glucocorticoid receptor binding | + | 0.7072 | 70.72% |
| Aromatase binding | + | 0.7532 | 75.32% |
| PPAR gamma | + | 0.6934 | 69.34% |
| Honey bee toxicity | - | 0.6789 | 67.89% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7209 | 72.09% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.60% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.77% | 97.64% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 98.68% | 93.10% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.82% | 85.14% |
| CHEMBL4071 | P08311 | Cathepsin G | 97.26% | 94.64% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 96.31% | 97.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.96% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.87% | 83.82% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 94.69% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.48% | 91.11% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 94.47% | 91.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.94% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.77% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 93.20% | 96.90% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.93% | 95.58% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.67% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.51% | 99.17% |
| CHEMBL4633 | P22001 | Voltage-gated potassium channel subunit Kv1.3 | 91.13% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.85% | 90.20% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.51% | 90.08% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 89.68% | 96.11% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 89.38% | 90.24% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.95% | 95.93% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.76% | 98.33% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 88.61% | 92.32% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.41% | 97.14% |
| CHEMBL1628481 | P35414 | Apelin receptor | 87.28% | 97.89% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.13% | 97.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.12% | 95.56% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 86.89% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.69% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.45% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.33% | 90.17% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 85.29% | 96.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.13% | 86.33% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.67% | 99.35% |
| CHEMBL4296013 | Q5VWK5 | Interleukin-23 receptor | 84.46% | 88.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 84.44% | 88.42% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 83.48% | 98.24% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.98% | 82.69% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.61% | 97.05% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.38% | 97.53% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.86% | 95.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.80% | 95.89% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.29% | 92.97% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.56% | 88.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.42% | 95.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.17% | 98.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16131326 |
| LOTUS | LTS0178517 |
| wikiData | Q105006033 |