11beta-Hydroxysaxitoxin
| Internal ID | 184a2259-6490-4692-bf3b-c8a53aea1add |
| Taxonomy | Phenylpropanoids and polyketides > Saxitoxins, gonyautoxins, and derivatives |
| IUPAC Name | [(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[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 |
| SMILES (Isomeric) | C1[C@@H](C([C@@]23N1C(=N[C@H]([C@@H]2N=C(N3)N)COC(=O)N)N)(O)O)O |
| InChI | InChI=1S/C10H17N7O5/c11-6-15-5-3(2-22-8(13)19)14-7(12)17-1-4(18)10(20,21)9(5,17)16-6/h3-5,18,20-21H,1-2H2,(H2,12,14)(H2,13,19)(H3,11,15,16)/t3-,4-,5-,9-/m0/s1 |
| InChI Key | IQOJXRIZTPZJOY-LJRZAWCWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H17N7O5 |
| Molecular Weight | 315.29 g/mol |
| Exact Mass | 315.12911667 g/mol |
| Topological Polar Surface Area (TPSA) | 205.00 Ų |
| XlogP | -5.60 |
| Atomic LogP (AlogP) | -4.88 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 2 |
| SCHEMBL13028579 |
| DTXSID001046130 |
| DTXSID901335461 |
| [(3aS,4R,9S,10aS)-2,6-Diamino-9,10,10-trihydroxy-1H,3aH,4H,8H,9H,10H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate |
| 78780-57-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5636 | 56.36% |
| Caco-2 | - | 0.8117 | 81.17% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5899 | 58.99% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.9599 | 95.99% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8179 | 81.79% |
| P-glycoprotein inhibitior | - | 0.8931 | 89.31% |
| P-glycoprotein substrate | + | 0.5159 | 51.59% |
| CYP3A4 substrate | + | 0.5608 | 56.08% |
| CYP2C9 substrate | - | 0.8182 | 81.82% |
| CYP2D6 substrate | - | 0.7557 | 75.57% |
| 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 | - | 0.8639 | 86.39% |
| 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 | - | 0.9731 | 97.31% |
| Skin irritation | - | 0.7439 | 74.39% |
| Skin corrosion | - | 0.9232 | 92.32% |
| Ames mutagenesis | - | 0.5537 | 55.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3967 | 39.67% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6323 | 63.23% |
| skin sensitisation | - | 0.7957 | 79.57% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5294 | 52.94% |
| Acute Oral Toxicity (c) | I | 0.5418 | 54.18% |
| Estrogen receptor binding | + | 0.7007 | 70.07% |
| Androgen receptor binding | + | 0.6189 | 61.89% |
| Thyroid receptor binding | + | 0.6318 | 63.18% |
| Glucocorticoid receptor binding | + | 0.6241 | 62.41% |
| Aromatase binding | + | 0.5837 | 58.37% |
| PPAR gamma | + | 0.7149 | 71.49% |
| Honey bee toxicity | - | 0.8958 | 89.58% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| 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 | 98.68% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.38% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.94% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.41% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.22% | 97.21% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.91% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.34% | 99.23% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.72% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.32% | 96.95% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.42% | 97.53% |
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compound!
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