11,11-Dihydroxysaxitoxin
| Internal ID | 468d9628-2a5e-4eef-b8fb-5944eed1113e |
| Taxonomy | Phenylpropanoids and polyketides > Saxitoxins, gonyautoxins, and derivatives |
| IUPAC Name | [(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-1,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate |
| SMILES (Canonical) | C1C(C(C23N1C(=NC(C2N=C(N3)N)COC(=O)N)N)(O)O)(O)O |
| SMILES (Isomeric) | C1C(C([C@@]23N1C(=N[C@H]([C@@H]2N=C(N3)N)COC(=O)N)N)(O)O)(O)O |
| InChI | InChI=1S/C10H17N7O6/c11-5-15-4-3(1-23-7(13)18)14-6(12)17-2-8(19,20)10(21,22)9(4,17)16-5/h3-4,19-22H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t3-,4-,9-/m0/s1 |
| InChI Key | AYQBNFCPVJEXBA-GWWBTZNMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H17N7O6 |
| Molecular Weight | 331.29 g/mol |
| Exact Mass | 331.12403129 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | -6.40 |
| Atomic LogP (AlogP) | -5.56 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 2 |
| 11,11-Dihydroxy-saxitoxin |
| DTXSID801022154 |
| DTXSID901046618 |
| Carbamic acid [(3aS,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-3aalpha,4,8,9-tetrahydro-1H,10H-pyrrolo[1,2-c]purine-4alpha-yl]methyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5636 | 56.36% |
| Caco-2 | - | 0.7955 | 79.55% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5899 | 58.99% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.9569 | 95.69% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9116 | 91.16% |
| P-glycoprotein inhibitior | - | 0.8696 | 86.96% |
| P-glycoprotein substrate | - | 0.5538 | 55.38% |
| CYP3A4 substrate | + | 0.5534 | 55.34% |
| CYP2C9 substrate | - | 0.8228 | 82.28% |
| CYP2D6 substrate | - | 0.7621 | 76.21% |
| CYP3A4 inhibition | - | 0.9857 | 98.57% |
| CYP2C9 inhibition | - | 0.8965 | 89.65% |
| CYP2C19 inhibition | - | 0.8671 | 86.71% |
| CYP2D6 inhibition | - | 0.8839 | 88.39% |
| CYP1A2 inhibition | - | 0.8200 | 82.00% |
| CYP2C8 inhibition | - | 0.8858 | 88.58% |
| CYP inhibitory promiscuity | - | 0.9834 | 98.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6335 | 63.35% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.9695 | 96.95% |
| Skin irritation | - | 0.7439 | 74.39% |
| Skin corrosion | - | 0.9232 | 92.32% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3780 | 37.80% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5448 | 54.48% |
| skin sensitisation | - | 0.7957 | 79.57% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5808 | 58.08% |
| Acute Oral Toxicity (c) | I | 0.5418 | 54.18% |
| Estrogen receptor binding | + | 0.6504 | 65.04% |
| Androgen receptor binding | + | 0.6726 | 67.26% |
| Thyroid receptor binding | + | 0.6781 | 67.81% |
| Glucocorticoid receptor binding | + | 0.6770 | 67.70% |
| Aromatase binding | + | 0.6129 | 61.29% |
| PPAR gamma | + | 0.7853 | 78.53% |
| Honey bee toxicity | - | 0.9002 | 90.02% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.8957 | 89.57% |
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 | 99.06% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.28% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.02% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.15% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.90% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.50% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.28% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.11% | 96.21% |
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