[(3aS,4R,9R,10aS)-2-amino-5,10,10-trihydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-9-yl] hydrogen sulfate
| Internal ID | 4b65c8b4-0214-4397-a598-17cb640e921a |
| Taxonomy | Phenylpropanoids and polyketides > Saxitoxins, gonyautoxins, and derivatives |
| IUPAC Name | [(3aS,4R,9R,10aS)-2-amino-5,10,10-trihydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-9-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H16N6O8S/c10-6-12-5-3(2-16)15(19)7(11)14-1-4(23-24(20,21)22)9(17,18)8(5,14)13-6/h3-5,11,16-19H,1-2H2,(H3,10,12,13)(H,20,21,22)/t3-,4+,5-,8-/m0/s1 |
| InChI Key | AXKNFGCPJPRVCA-WVBYAZCYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H16N6O8S |
| Molecular Weight | 368.33 g/mol |
| Exact Mass | 368.07503266 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | -5.10 |
| Atomic LogP (AlogP) | -4.85 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(3aS,4R,9R,10aS)-2-amino-5,10,10-trihydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-9-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/6cc155a0-7ef3-11ee-84ed-2306c6207e4d.jpg "2D Structure of [(3aS,4R,9R,10aS)-2-amino-5,10,10-trihydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-9-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5428 | 54.28% |
| Caco-2 | - | 0.8259 | 82.59% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4475 | 44.75% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9492 | 94.92% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9708 | 97.08% |
| P-glycoprotein inhibitior | - | 0.8199 | 81.99% |
| P-glycoprotein substrate | + | 0.6112 | 61.12% |
| CYP3A4 substrate | + | 0.5449 | 54.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7915 | 79.15% |
| CYP3A4 inhibition | - | 0.9410 | 94.10% |
| CYP2C9 inhibition | - | 0.7554 | 75.54% |
| CYP2C19 inhibition | - | 0.7300 | 73.00% |
| CYP2D6 inhibition | - | 0.8576 | 85.76% |
| CYP1A2 inhibition | - | 0.7225 | 72.25% |
| CYP2C8 inhibition | - | 0.7649 | 76.49% |
| CYP inhibitory promiscuity | - | 0.9872 | 98.72% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6018 | 60.18% |
| Carcinogenicity (trinary) | Non-required | 0.5555 | 55.55% |
| Eye corrosion | - | 0.9745 | 97.45% |
| Eye irritation | - | 0.9784 | 97.84% |
| Skin irritation | - | 0.7509 | 75.09% |
| Skin corrosion | - | 0.9074 | 90.74% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5442 | 54.42% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5171 | 51.71% |
| skin sensitisation | - | 0.8130 | 81.30% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.4743 | 47.43% |
| Acute Oral Toxicity (c) | III | 0.5527 | 55.27% |
| Estrogen receptor binding | + | 0.5431 | 54.31% |
| Androgen receptor binding | + | 0.6544 | 65.44% |
| Thyroid receptor binding | - | 0.5065 | 50.65% |
| Glucocorticoid receptor binding | + | 0.5853 | 58.53% |
| Aromatase binding | - | 0.5718 | 57.18% |
| PPAR gamma | + | 0.6212 | 62.12% |
| Honey bee toxicity | - | 0.7586 | 75.86% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6650 | 66.50% |
| Fish aquatic toxicity | - | 0.7465 | 74.65% |
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 | 97.71% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.67% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.46% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.28% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.50% | 95.50% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.26% | 94.66% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.08% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.56% | 96.90% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.26% | 98.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.48% | 94.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.05% | 96.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.84% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.89% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.46% | 90.08% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 81.83% | 96.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.98% | 94.00% |
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 | 3035199 |
| LOTUS | LTS0243845 |
| wikiData | Q104203110 |