Gonyautoxin-1
| Internal ID | 0542ba82-80a8-4b47-8fe8-439790f80025 |
| Taxonomy | Phenylpropanoids and polyketides > Saxitoxins, gonyautoxins, and derivatives |
| IUPAC Name | [(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-5-oxido-9-sulfooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H17N7O9S/c11-6-14-5-3(2-25-8(13)18)17(21)7(12)16-1-4(26-27(22,23)24)10(19,20)9(5,16)15-6/h3-5,19-20H,1-2,12H2,(H2,13,18)(H3,11,14,15)(H,22,23,24)/t3-,4+,5-,9-/m0/s1 |
| InChI Key | MVZZBUBVEGHJKI-XXKOCQOQSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C10H17N7O9S |
| Molecular Weight | 411.35 g/mol |
| Exact Mass | 411.08084632 g/mol |
| Topological Polar Surface Area (TPSA) | 273.00 Ų |
| XlogP | -7.20 |
| Atomic LogP (AlogP) | -5.54 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 4 |
| CHEBI:80768 |
| [(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-5-oxido-9-sulfooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6916 | 69.16% |
| Caco-2 | - | 0.8634 | 86.34% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.3834 | 38.34% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9319 | 93.19% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8171 | 81.71% |
| P-glycoprotein inhibitior | - | 0.7552 | 75.52% |
| P-glycoprotein substrate | + | 0.5286 | 52.86% |
| CYP3A4 substrate | + | 0.6146 | 61.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8313 | 83.13% |
| CYP3A4 inhibition | - | 0.9398 | 93.98% |
| CYP2C9 inhibition | - | 0.7510 | 75.10% |
| CYP2C19 inhibition | - | 0.7111 | 71.11% |
| CYP2D6 inhibition | - | 0.8600 | 86.00% |
| CYP1A2 inhibition | - | 0.7075 | 70.75% |
| CYP2C8 inhibition | - | 0.7565 | 75.65% |
| CYP inhibitory promiscuity | - | 0.9828 | 98.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5918 | 59.18% |
| Carcinogenicity (trinary) | Non-required | 0.5453 | 54.53% |
| Eye corrosion | - | 0.9751 | 97.51% |
| Eye irritation | - | 0.9839 | 98.39% |
| Skin irritation | - | 0.7515 | 75.15% |
| Skin corrosion | - | 0.9085 | 90.85% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6772 | 67.72% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5662 | 56.62% |
| skin sensitisation | - | 0.8150 | 81.50% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8105 | 81.05% |
| Acute Oral Toxicity (c) | III | 0.5473 | 54.73% |
| Estrogen receptor binding | + | 0.7081 | 70.81% |
| Androgen receptor binding | + | 0.6686 | 66.86% |
| Thyroid receptor binding | + | 0.5197 | 51.97% |
| Glucocorticoid receptor binding | + | 0.6110 | 61.10% |
| Aromatase binding | + | 0.5205 | 52.05% |
| PPAR gamma | + | 0.6358 | 63.58% |
| Honey bee toxicity | - | 0.8050 | 80.50% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.4428 | 44.28% |
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 | 98.20% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.85% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.57% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.11% | 97.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 90.46% | 95.69% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.43% | 96.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.52% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.09% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.70% | 92.94% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.15% | 98.05% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 83.11% | 91.76% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.69% | 94.66% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.45% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.33% | 86.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.31% | 92.86% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.06% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.50% | 94.00% |
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.
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| There are no matching plants. |
| PubChem | 135871116 |
| LOTUS | LTS0160488 |
| wikiData | Q104396171 |