[(3aS,4R,9S,10aS)-2-amino-5,10,10-trihydroxy-6-imino-9-sulfooxy-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid
| Internal ID | bd564bd2-e9b7-49be-865d-2f44cffc3a5b |
| Taxonomy | Phenylpropanoids and polyketides > Saxitoxins, gonyautoxins, and derivatives |
| IUPAC Name | [(3aS,4R,9S,10aS)-2-amino-5,10,10-trihydroxy-6-imino-9-sulfooxy-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H17N7O12S2/c11-6-13-5-3(2-28-8(18)15-30(22,23)24)17(21)7(12)16-1-4(29-31(25,26)27)10(19,20)9(5,16)14-6/h3-5,12,19-21H,1-2H2,(H,15,18)(H3,11,13,14)(H,22,23,24)(H,25,26,27)/t3-,4-,5-,9-/m0/s1 |
| InChI Key | HUDHMIUZDXZZRC-LJRZAWCWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H17N7O12S2 |
| Molecular Weight | 491.40 g/mol |
| Exact Mass | 491.03766135 g/mol |
| Topological Polar Surface Area (TPSA) | 314.00 Ų |
| XlogP | -6.20 |
| Atomic LogP (AlogP) | -5.31 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(3aS,4R,9S,10aS)-2-amino-5,10,10-trihydroxy-6-imino-9-sulfooxy-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1bfd7f70-85ea-11ee-a7d8-25581c2b818d.jpg "2D Structure of [(3aS,4R,9S,10aS)-2-amino-5,10,10-trihydroxy-6-imino-9-sulfooxy-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5166 | 51.66% |
| Caco-2 | - | 0.8741 | 87.41% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.3717 | 37.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9239 | 92.39% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9440 | 94.40% |
| P-glycoprotein inhibitior | - | 0.5681 | 56.81% |
| P-glycoprotein substrate | + | 0.7176 | 71.76% |
| CYP3A4 substrate | + | 0.6180 | 61.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7867 | 78.67% |
| CYP3A4 inhibition | - | 0.9296 | 92.96% |
| CYP2C9 inhibition | - | 0.7524 | 75.24% |
| CYP2C19 inhibition | - | 0.7133 | 71.33% |
| CYP2D6 inhibition | - | 0.8609 | 86.09% |
| CYP1A2 inhibition | - | 0.7130 | 71.30% |
| CYP2C8 inhibition | - | 0.5845 | 58.45% |
| CYP inhibitory promiscuity | - | 0.9811 | 98.11% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6318 | 63.18% |
| Carcinogenicity (trinary) | Non-required | 0.5629 | 56.29% |
| Eye corrosion | - | 0.9753 | 97.53% |
| Eye irritation | - | 0.9478 | 94.78% |
| Skin irritation | - | 0.7516 | 75.16% |
| Skin corrosion | - | 0.9086 | 90.86% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6654 | 66.54% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5053 | 50.53% |
| skin sensitisation | - | 0.8148 | 81.48% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6569 | 65.69% |
| Acute Oral Toxicity (c) | III | 0.5456 | 54.56% |
| Estrogen receptor binding | + | 0.5630 | 56.30% |
| Androgen receptor binding | + | 0.6622 | 66.22% |
| Thyroid receptor binding | - | 0.4938 | 49.38% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.5847 | 58.47% |
| PPAR gamma | - | 0.4891 | 48.91% |
| Honey bee toxicity | - | 0.7151 | 71.51% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6450 | 64.50% |
| Fish aquatic toxicity | - | 0.4258 | 42.58% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.63% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.39% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.89% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.87% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 92.46% | 96.90% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.45% | 95.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.44% | 98.05% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.85% | 85.31% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.18% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.91% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.89% | 96.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.97% | 98.59% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.12% | 95.69% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.01% | 94.66% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.16% | 94.33% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.52% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.31% | 100.00% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 81.89% | 96.76% |
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 | 107827 |
| LOTUS | LTS0175077 |
| wikiData | Q83005571 |