[(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] hydrogen sulfate
| Internal ID | f8e6173e-4124-455f-8d89-1447adee819d |
| Taxonomy | Phenylpropanoids and polyketides > Saxitoxins, gonyautoxins, and derivatives |
| IUPAC Name | [(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] hydrogen sulfate |
| SMILES (Canonical) | C1C(C(C23N1C(=NC(C2N=C(N3)N)CO)N)(O)O)OS(=O)(=O)O |
| SMILES (Isomeric) | C1[C@H](C([C@@]23N1C(=N[C@H]([C@@H]2N=C(N3)N)CO)N)(O)O)OS(=O)(=O)O |
| InChI | InChI=1S/C9H16N6O7S/c10-6-13-5-3(2-16)12-7(11)15-1-4(22-23(19,20)21)9(17,18)8(5,15)14-6/h3-5,16-18H,1-2H2,(H2,11,12)(H3,10,13,14)(H,19,20,21)/t3-,4+,5-,8-/m0/s1 |
| InChI Key | AJLCXXKDNUGKKH-WVBYAZCYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H16N6O7S |
| Molecular Weight | 352.33 g/mol |
| Exact Mass | 352.08011804 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | -6.00 |
| Atomic LogP (AlogP) | -5.16 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/57b4fce0-8767-11ee-9232-8b4094bc9796.jpg "2D Structure of [(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6190 | 61.90% |
| Caco-2 | - | 0.8402 | 84.02% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5039 | 50.39% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9556 | 95.56% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8867 | 88.67% |
| P-glycoprotein inhibitior | - | 0.8657 | 86.57% |
| P-glycoprotein substrate | - | 0.5559 | 55.59% |
| CYP3A4 substrate | + | 0.5463 | 54.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7915 | 79.15% |
| CYP3A4 inhibition | - | 0.9775 | 97.75% |
| CYP2C9 inhibition | - | 0.7760 | 77.60% |
| CYP2C19 inhibition | - | 0.7633 | 76.33% |
| CYP2D6 inhibition | - | 0.8592 | 85.92% |
| CYP1A2 inhibition | - | 0.7566 | 75.66% |
| CYP2C8 inhibition | - | 0.8470 | 84.70% |
| CYP inhibitory promiscuity | - | 0.9854 | 98.54% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6418 | 64.18% |
| Carcinogenicity (trinary) | Non-required | 0.5924 | 59.24% |
| Eye corrosion | - | 0.9744 | 97.44% |
| Eye irritation | - | 0.9921 | 99.21% |
| Skin irritation | - | 0.7537 | 75.37% |
| Skin corrosion | - | 0.9072 | 90.72% |
| Ames mutagenesis | - | 0.5070 | 50.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5149 | 51.49% |
| Micronuclear | + | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5672 | 56.72% |
| skin sensitisation | - | 0.8138 | 81.38% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5674 | 56.74% |
| Acute Oral Toxicity (c) | III | 0.5460 | 54.60% |
| Estrogen receptor binding | + | 0.6887 | 68.87% |
| Androgen receptor binding | + | 0.6584 | 65.84% |
| Thyroid receptor binding | - | 0.4891 | 48.91% |
| Glucocorticoid receptor binding | - | 0.4885 | 48.85% |
| Aromatase binding | - | 0.4825 | 48.25% |
| PPAR gamma | + | 0.6966 | 69.66% |
| Honey bee toxicity | - | 0.8364 | 83.64% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6650 | 66.50% |
| Fish aquatic toxicity | - | 0.7989 | 79.89% |
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 | 94.66% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.54% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.34% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.29% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.15% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.60% | 96.90% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.94% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.77% | 94.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.92% | 80.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.73% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.33% | 95.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.58% | 94.66% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.58% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.53% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101917558 |
| LOTUS | LTS0068585 |
| wikiData | Q104667196 |