N-Sulfocarbamoylgonyautoxin-3
| Internal ID | 21c54f25-ae36-4e2b-b3be-8fd7122717d4 |
| Taxonomy | Phenylpropanoids and polyketides > Saxitoxins, gonyautoxins, and derivatives |
| IUPAC Name | [(3aS,4R,9R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-9-sulfooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H17N7O12S2/c11-6-13-5-3(2-28-8(18)15-30(22,23)24)17(21)7(12)16-1-4(29-31(25,26)27)10(19,20)9(5,16)14-6/h3-5,12,19-21H,1-2H2,(H,15,18)(H3,11,13,14)(H,22,23,24)(H,25,26,27)/t3-,4+,5-,9-/m0/s1 |
| InChI Key | HUDHMIUZDXZZRC-XXKOCQOQSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C10H17N7O12S2 |
| Molecular Weight | 491.40 g/mol |
| Exact Mass | 491.03766135 g/mol |
| Topological Polar Surface Area (TPSA) | 314.00 Ų |
| XlogP | -6.20 |
| Atomic LogP (AlogP) | -5.31 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5166 | 51.66% |
| Caco-2 | - | 0.8615 | 86.15% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.3717 | 37.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9263 | 92.63% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8460 | 84.60% |
| P-glycoprotein inhibitior | - | 0.5809 | 58.09% |
| P-glycoprotein substrate | + | 0.6265 | 62.65% |
| CYP3A4 substrate | + | 0.6346 | 63.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7867 | 78.67% |
| CYP3A4 inhibition | - | 0.9296 | 92.96% |
| CYP2C9 inhibition | - | 0.7524 | 75.24% |
| CYP2C19 inhibition | - | 0.7133 | 71.33% |
| CYP2D6 inhibition | - | 0.8609 | 86.09% |
| CYP1A2 inhibition | - | 0.7130 | 71.30% |
| CYP2C8 inhibition | - | 0.6040 | 60.40% |
| CYP inhibitory promiscuity | - | 0.9811 | 98.11% |
| UGT catelyzed | - | 0.6841 | 68.41% |
| Carcinogenicity (binary) | - | 0.6318 | 63.18% |
| Carcinogenicity (trinary) | Non-required | 0.5629 | 56.29% |
| Eye corrosion | - | 0.9753 | 97.53% |
| Eye irritation | - | 0.9528 | 95.28% |
| Skin irritation | - | 0.7516 | 75.16% |
| Skin corrosion | - | 0.9086 | 90.86% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5947 | 59.47% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8148 | 81.48% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6849 | 68.49% |
| Acute Oral Toxicity (c) | III | 0.5456 | 54.56% |
| Estrogen receptor binding | + | 0.6350 | 63.50% |
| Androgen receptor binding | + | 0.6745 | 67.45% |
| Thyroid receptor binding | + | 0.5172 | 51.72% |
| Glucocorticoid receptor binding | - | 0.5353 | 53.53% |
| Aromatase binding | + | 0.6405 | 64.05% |
| PPAR gamma | - | 0.5241 | 52.41% |
| Honey bee toxicity | - | 0.7326 | 73.26% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6250 | 62.50% |
| Fish aquatic toxicity | - | 0.4258 | 42.58% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.82% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.22% | 96.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 93.68% | 96.90% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.24% | 97.09% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 93.13% | 96.76% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.36% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.33% | 94.45% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.58% | 98.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.93% | 91.19% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.08% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.04% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.65% | 96.00% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 84.12% | 93.53% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.30% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.70% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101288428 |
| LOTUS | LTS0187222 |
| wikiData | Q105033738 |