[(3aS,4R,9R)-2,6-diamino-10,10-dihydroxy-9-sulfooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
| Internal ID | b0ee0c9a-be6b-49ee-a1af-30caa8f34a77 |
| Taxonomy | Phenylpropanoids and polyketides > Saxitoxins, gonyautoxins, and derivatives |
| IUPAC Name | [(3aS,4R,9R)-2,6-diamino-10,10-dihydroxy-9-sulfooxy-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)OS(=O)(=O)O |
| SMILES (Isomeric) | C1[C@H](C(C23N1C(=N[C@H]([C@@H]2N=C(N3)N)COC(=O)N)N)(O)O)OS(=O)(=O)O |
| InChI | InChI=1S/C10H17N7O8S/c11-6-15-5-3(2-24-8(13)18)14-7(12)17-1-4(25-26(21,22)23)10(19,20)9(5,17)16-6/h3-5,19-20H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)(H,21,22,23)/t3-,4+,5-,9?/m0/s1 |
| InChI Key | ARSXTTJGWGCRRR-ORQQJGPTSA-N |
| Popularity | 17 references in papers |
| Molecular Formula | C10H17N7O8S |
| Molecular Weight | 395.35 g/mol |
| Exact Mass | 395.08593170 g/mol |
| Topological Polar Surface Area (TPSA) | 257.00 Ų |
| XlogP | -6.00 |
| Atomic LogP (AlogP) | -5.05 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 4 |
| 60508-89-6 |
![2D Structure of [(3aS,4R,9R)-2,6-diamino-10,10-dihydroxy-9-sulfooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/d6229770-85d7-11ee-a621-69ad97524bc8.jpg "2D Structure of [(3aS,4R,9R)-2,6-diamino-10,10-dihydroxy-9-sulfooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6656 | 66.56% |
| Caco-2 | - | 0.8416 | 84.16% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4231 | 42.31% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9492 | 94.92% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6968 | 69.68% |
| P-glycoprotein inhibitior | - | 0.7698 | 76.98% |
| P-glycoprotein substrate | + | 0.5449 | 54.49% |
| CYP3A4 substrate | + | 0.5852 | 58.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7867 | 78.67% |
| CYP3A4 inhibition | - | 0.9741 | 97.41% |
| CYP2C9 inhibition | - | 0.7785 | 77.85% |
| CYP2C19 inhibition | - | 0.7515 | 75.15% |
| CYP2D6 inhibition | - | 0.8612 | 86.12% |
| CYP1A2 inhibition | - | 0.7411 | 74.11% |
| CYP2C8 inhibition | - | 0.7625 | 76.25% |
| CYP inhibitory promiscuity | - | 0.9820 | 98.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6318 | 63.18% |
| Carcinogenicity (trinary) | Non-required | 0.5979 | 59.79% |
| Eye corrosion | - | 0.9756 | 97.56% |
| Eye irritation | - | 0.9813 | 98.13% |
| Skin irritation | - | 0.7542 | 75.42% |
| Skin corrosion | - | 0.9100 | 91.00% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6047 | 60.47% |
| Micronuclear | + | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5896 | 58.96% |
| skin sensitisation | - | 0.8164 | 81.64% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5942 | 59.42% |
| Acute Oral Toxicity (c) | III | 0.5344 | 53.44% |
| Estrogen receptor binding | + | 0.7187 | 71.87% |
| Androgen receptor binding | + | 0.6421 | 64.21% |
| Thyroid receptor binding | + | 0.5142 | 51.42% |
| Glucocorticoid receptor binding | - | 0.4819 | 48.19% |
| Aromatase binding | + | 0.5191 | 51.91% |
| PPAR gamma | + | 0.6756 | 67.56% |
| Honey bee toxicity | - | 0.8456 | 84.56% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.5155 | 51.55% |
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 | 98.12% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.09% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.50% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.77% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.30% | 96.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.58% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.42% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.48% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.99% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.14% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.76% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.63% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.24% | 91.19% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 81.19% | 94.05% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.09% | 80.71% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.80% | 98.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 49789060 |
| LOTUS | LTS0233533 |
| wikiData | Q105099888 |