[(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid
| Internal ID | fc8580e0-1820-4121-a4c7-c44e225b743c |
| Taxonomy | Phenylpropanoids and polyketides > Saxitoxins, gonyautoxins, and derivatives |
| IUPAC Name | [(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-3H-pyrrolo[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 |
| SMILES (Isomeric) | C1[C@@H](C([C@@]23N1C(=N[C@H]([C@@H]2NC(=N3)N)COC(=O)NS(=O)(=O)O)N)(O)O)O |
| InChI | InChI=1S/C10H17N7O8S/c11-6-14-5-3(2-25-8(19)16-26(22,23)24)13-7(12)17-1-4(18)10(20,21)9(5,17)15-6/h3-5,18,20-21H,1-2H2,(H2,12,13)(H,16,19)(H3,11,14,15)(H,22,23,24)/t3-,4-,5-,9-/m0/s1 |
| InChI Key | OWPNZRSEHXXIHR-LJRZAWCWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H17N7O8S |
| Molecular Weight | 395.35 g/mol |
| Exact Mass | 395.08593170 g/mol |
| Topological Polar Surface Area (TPSA) | 254.00 Ų |
| XlogP | -6.10 |
| Atomic LogP (AlogP) | -5.45 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid](https://plantaedb.com/storage/docs/compounds/2023/07/e716f2c0-254a-11ee-9d2c-7bb3c0def09b.jpg "2D Structure of [(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4925 | 49.25% |
| Caco-2 | - | 0.8506 | 85.06% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4135 | 41.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9289 | 92.89% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8218 | 82.18% |
| P-glycoprotein inhibitior | - | 0.7712 | 77.12% |
| P-glycoprotein substrate | + | 0.6766 | 67.66% |
| CYP3A4 substrate | + | 0.5853 | 58.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7711 | 77.11% |
| 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 | - | 0.8210 | 82.10% |
| 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 | - | 0.9702 | 97.02% |
| Skin irritation | - | 0.7545 | 75.45% |
| Skin corrosion | - | 0.9103 | 91.03% |
| Ames mutagenesis | - | 0.5137 | 51.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3636 | 36.36% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6142 | 61.42% |
| skin sensitisation | - | 0.8171 | 81.71% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4692 | 46.92% |
| Acute Oral Toxicity (c) | III | 0.5409 | 54.09% |
| Estrogen receptor binding | + | 0.5945 | 59.45% |
| Androgen receptor binding | + | 0.6190 | 61.90% |
| Thyroid receptor binding | + | 0.5755 | 57.55% |
| Glucocorticoid receptor binding | + | 0.5519 | 55.19% |
| Aromatase binding | + | 0.5762 | 57.62% |
| PPAR gamma | + | 0.6386 | 63.86% |
| Honey bee toxicity | - | 0.7562 | 75.62% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6550 | 65.50% |
| 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 | 98.58% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.36% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.26% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.09% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.84% | 96.90% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.87% | 90.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.34% | 98.05% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.99% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.50% | 95.50% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.05% | 85.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.44% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.36% | 98.59% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.00% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.94% | 95.93% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.87% | 95.69% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.76% | 94.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.26% | 94.66% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.14% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.00% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.70% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.68% | 99.23% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.43% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.49% | 90.08% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.22% | 80.71% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 80.17% | 93.53% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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