13-O-Acetyldecarbamoylsaxitoxin
| Internal ID | 11f2e42a-9628-4dff-95e9-6ef2d9ac6767 |
| Taxonomy | Phenylpropanoids and polyketides > Saxitoxins, gonyautoxins, and derivatives |
| IUPAC Name | [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C2C3(C(CCN3C(=N1)N)(O)O)NC(=N2)N |
| SMILES (Isomeric) | CC(=O)OC[C@H]1[C@H]2[C@]3(C(CCN3C(=N1)N)(O)O)NC(=N2)N |
| InChI | InChI=1S/C11H18N6O4/c1-5(18)21-4-6-7-11(16-8(12)15-7)10(19,20)2-3-17(11)9(13)14-6/h6-7,19-20H,2-4H2,1H3,(H2,13,14)(H3,12,15,16)/t6-,7-,11-/m0/s1 |
| InChI Key | FYMGGEYPNDYSSU-HFJPGXAFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H18N6O4 |
| Molecular Weight | 298.30 g/mol |
| Exact Mass | 298.13895308 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | -4.10 |
| Atomic LogP (AlogP) | -3.38 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| Lyngbya wollei toxin 5 |
| 13-O-Acetyldecarbamoylsaxitoxin |
| DTXSID101334738 |
| BDBM50505256 |
| PD192292 |
| 133144-32-8 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6707 | 67.07% |
| Caco-2 | - | 0.7026 | 70.26% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.6478 | 64.78% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9475 | 94.75% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7635 | 76.35% |
| P-glycoprotein inhibitior | - | 0.8940 | 89.40% |
| P-glycoprotein substrate | - | 0.5145 | 51.45% |
| CYP3A4 substrate | + | 0.5665 | 56.65% |
| CYP2C9 substrate | - | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.8285 | 82.85% |
| CYP3A4 inhibition | - | 0.9793 | 97.93% |
| CYP2C9 inhibition | - | 0.8789 | 87.89% |
| CYP2C19 inhibition | - | 0.8762 | 87.62% |
| CYP2D6 inhibition | - | 0.8526 | 85.26% |
| CYP1A2 inhibition | - | 0.8361 | 83.61% |
| CYP2C8 inhibition | - | 0.8506 | 85.06% |
| CYP inhibitory promiscuity | - | 0.9847 | 98.47% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6372 | 63.72% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.9776 | 97.76% |
| Skin irritation | - | 0.7503 | 75.03% |
| Skin corrosion | - | 0.9163 | 91.63% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3633 | 36.33% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5699 | 56.99% |
| skin sensitisation | - | 0.8096 | 80.96% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5684 | 56.84% |
| Acute Oral Toxicity (c) | I | 0.5577 | 55.77% |
| Estrogen receptor binding | + | 0.7435 | 74.35% |
| Androgen receptor binding | + | 0.6147 | 61.47% |
| Thyroid receptor binding | + | 0.5968 | 59.68% |
| Glucocorticoid receptor binding | + | 0.5751 | 57.51% |
| Aromatase binding | + | 0.6455 | 64.55% |
| PPAR gamma | + | 0.7098 | 70.98% |
| Honey bee toxicity | - | 0.9002 | 90.02% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5750 | 57.50% |
| Fish aquatic toxicity | - | 0.9312 | 93.12% |
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 | 99.33% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.90% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.90% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.12% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.52% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.12% | 96.90% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.20% | 85.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.65% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.07% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.60% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 84.51% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.26% | 93.04% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.27% | 96.39% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.98% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.52% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.26% | 90.00% |
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 | 146683623 |
| LOTUS | LTS0176425 |
| wikiData | Q104246537 |