12alpha-Deoxy-deoxysaxitoxin
| Internal ID | ea3d57df-1ce7-436b-a5c4-7079ac58ce21 |
| Taxonomy | Phenylpropanoids and polyketides > Saxitoxins, gonyautoxins, and derivatives |
| IUPAC Name | (3aS,4S,10S,10aS)-2,6-diamino-4-methyl-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-10-ol |
| SMILES (Canonical) | CC1C2C3(C(CCN3C(=N1)N)O)NC(=N2)N |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@]3([C@H](CCN3C(=N1)N)O)NC(=N2)N |
| InChI | InChI=1S/C9H16N6O/c1-4-6-9(14-7(10)13-6)5(16)2-3-15(9)8(11)12-4/h4-6,16H,2-3H2,1H3,(H2,11,12)(H3,10,13,14)/t4-,5-,6-,9+/m0/s1 |
| InChI Key | QREWPEMPVQOBAA-WWSLTDMBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H16N6O |
| Molecular Weight | 224.26 g/mol |
| Exact Mass | 224.13855916 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | -2.80 |
| Atomic LogP (AlogP) | -2.25 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| 12alpha-Deoxy-deoxysaxitoxin |
| DTXSID001319276 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9273 | 92.73% |
| Caco-2 | - | 0.7618 | 76.18% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.6233 | 62.33% |
| OATP2B1 inhibitior | - | 0.8527 | 85.27% |
| OATP1B1 inhibitior | + | 0.9653 | 96.53% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.9005 | 90.05% |
| P-glycoprotein inhibitior | - | 0.9324 | 93.24% |
| P-glycoprotein substrate | + | 0.5051 | 50.51% |
| CYP3A4 substrate | + | 0.5263 | 52.63% |
| CYP2C9 substrate | - | 0.8223 | 82.23% |
| CYP2D6 substrate | - | 0.6931 | 69.31% |
| CYP3A4 inhibition | - | 0.9739 | 97.39% |
| CYP2C9 inhibition | - | 0.8943 | 89.43% |
| CYP2C19 inhibition | - | 0.8868 | 88.68% |
| CYP2D6 inhibition | - | 0.7615 | 76.15% |
| CYP1A2 inhibition | - | 0.8153 | 81.53% |
| CYP2C8 inhibition | - | 0.9466 | 94.66% |
| CYP inhibitory promiscuity | - | 0.9918 | 99.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6145 | 61.45% |
| Eye corrosion | - | 0.9755 | 97.55% |
| Eye irritation | - | 0.9516 | 95.16% |
| Skin irritation | - | 0.7394 | 73.94% |
| Skin corrosion | - | 0.8808 | 88.08% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3842 | 38.42% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8234 | 82.34% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.4594 | 45.94% |
| Acute Oral Toxicity (c) | III | 0.5216 | 52.16% |
| Estrogen receptor binding | + | 0.5764 | 57.64% |
| Androgen receptor binding | - | 0.5439 | 54.39% |
| Thyroid receptor binding | - | 0.5881 | 58.81% |
| Glucocorticoid receptor binding | - | 0.5847 | 58.47% |
| Aromatase binding | - | 0.5337 | 53.37% |
| PPAR gamma | + | 0.5731 | 57.31% |
| Honey bee toxicity | - | 0.9229 | 92.29% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6250 | 62.50% |
| Fish aquatic toxicity | - | 0.9920 | 99.20% |
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 | 98.11% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.50% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.04% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.78% | 90.24% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.67% | 86.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.30% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.84% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.30% | 85.14% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.25% | 98.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.22% | 92.94% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.17% | 90.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.86% | 94.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.77% | 94.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.67% | 100.00% |
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| PubChem | 146683903 |
| LOTUS | LTS0150116 |
| wikiData | Q104246530 |