[(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-3,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid
| Internal ID | 2b05b90f-5495-4148-9205-af2bebdfd172 |
| Taxonomy | Phenylpropanoids and polyketides > Saxitoxins, gonyautoxins, and derivatives |
| IUPAC Name | [(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-3,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid |
| SMILES (Canonical) | C1C(C(C23N1C(=NC(C2NC(=N3)N)COC(=O)NS(=O)(=O)O)N)(O)O)(O)O |
| SMILES (Isomeric) | C1C(C([C@@]23N1C(=N[C@H]([C@@H]2NC(=N3)N)COC(=O)NS(=O)(=O)O)N)(O)O)(O)O |
| InChI | InChI=1S/C10H17N7O9S/c11-5-14-4-3(1-26-7(18)16-27(23,24)25)13-6(12)17-2-8(19,20)10(21,22)9(4,17)15-5/h3-4,19-22H,1-2H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,23,24,25)/t3-,4-,9-/m0/s1 |
| InChI Key | GEQVLVSQKTUBFK-GWWBTZNMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H17N7O9S |
| Molecular Weight | 411.35 g/mol |
| Exact Mass | 411.08084632 g/mol |
| Topological Polar Surface Area (TPSA) | 274.00 Ų |
| XlogP | -6.90 |
| Atomic LogP (AlogP) | -6.13 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-3,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid](https://plantaedb.com/storage/docs/compounds/2023/07/641b3470-264d-11ee-bb45-fd88ddb09929.jpg "2D Structure of [(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-3,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4925 | 49.25% |
| Caco-2 | - | 0.8386 | 83.86% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.4135 | 41.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9262 | 92.62% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8710 | 87.10% |
| P-glycoprotein inhibitior | - | 0.7413 | 74.13% |
| P-glycoprotein substrate | + | 0.6068 | 60.68% |
| CYP3A4 substrate | + | 0.5694 | 56.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7773 | 77.73% |
| CYP3A4 inhibition | - | 0.9660 | 96.60% |
| CYP2C9 inhibition | - | 0.7820 | 78.20% |
| CYP2C19 inhibition | - | 0.7501 | 75.01% |
| CYP2D6 inhibition | - | 0.8690 | 86.90% |
| CYP1A2 inhibition | - | 0.7428 | 74.28% |
| CYP2C8 inhibition | - | 0.7772 | 77.72% |
| CYP inhibitory promiscuity | - | 0.9859 | 98.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6408 | 64.08% |
| Carcinogenicity (trinary) | Non-required | 0.5774 | 57.74% |
| Eye corrosion | - | 0.9761 | 97.61% |
| Eye irritation | - | 0.9685 | 96.85% |
| Skin irritation | - | 0.7545 | 75.45% |
| Skin corrosion | - | 0.9103 | 91.03% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6501 | 65.01% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8171 | 81.71% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5251 | 52.51% |
| Acute Oral Toxicity (c) | III | 0.5409 | 54.09% |
| Estrogen receptor binding | + | 0.6510 | 65.10% |
| Androgen receptor binding | + | 0.6618 | 66.18% |
| Thyroid receptor binding | + | 0.6246 | 62.46% |
| Glucocorticoid receptor binding | + | 0.6205 | 62.05% |
| Aromatase binding | + | 0.6764 | 67.64% |
| PPAR gamma | + | 0.6457 | 64.57% |
| Honey bee toxicity | - | 0.7637 | 76.37% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6450 | 64.50% |
| Fish aquatic toxicity | - | 0.5496 | 54.96% |
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 | 98.32% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.95% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.74% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.49% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.33% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.00% | 96.90% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 89.24% | 98.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.27% | 90.17% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 88.19% | 95.69% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.01% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.97% | 95.56% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.52% | 97.53% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.85% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.84% | 94.33% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.57% | 80.71% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 81.55% | 93.53% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.38% | 94.66% |
| CHEMBL5028 | O14672 | ADAM10 | 80.89% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.35% | 93.03% |
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