(2-Amino-5,10,10-trihydroxy-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl)methoxycarbonylsulfamic acid
| Internal ID | 8bd13759-75a2-481a-abf5-3370ee635335 |
| Taxonomy | Phenylpropanoids and polyketides > Saxitoxins, gonyautoxins, and derivatives |
| IUPAC Name | (2,6-diamino-10,10-dihydroxy-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-4-yl)methoxycarbonylsulfamic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H17N7O8S/c11-6-13-5-4(3-25-8(18)15-26(22,23)24)17(21)7(12)16-2-1-9(19,20)10(5,16)14-6/h4-5,19-20H,1-3,12H2,(H,15,18)(H3,11,13,14)(H,22,23,24) |
| InChI Key | FFRYHKXJXUMSOJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H17N7O8S |
| Molecular Weight | 395.35 g/mol |
| Exact Mass | 395.08593170 g/mol |
| Topological Polar Surface Area (TPSA) | 250.00 Ų |
| XlogP | -6.40 |
| Atomic LogP (AlogP) | -4.91 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 3 |
| (2-Amino-5,10,10-trihydroxy-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl)methoxycarbonylsulfamic acid |
| 82810-44-4 |
![2D Structure of (2-Amino-5,10,10-trihydroxy-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl)methoxycarbonylsulfamic acid](https://plantaedb.com/storage/docs/compounds/2023/11/toxin-b2.jpg "2D Structure of (2-Amino-5,10,10-trihydroxy-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl)methoxycarbonylsulfamic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5253 | 52.53% |
| Caco-2 | - | 0.8608 | 86.08% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.3628 | 36.28% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9174 | 91.74% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9340 | 93.40% |
| P-glycoprotein inhibitior | - | 0.7679 | 76.79% |
| P-glycoprotein substrate | + | 0.5775 | 57.75% |
| CYP3A4 substrate | + | 0.6143 | 61.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8132 | 81.32% |
| CYP3A4 inhibition | - | 0.9536 | 95.36% |
| CYP2C9 inhibition | - | 0.7435 | 74.35% |
| CYP2C19 inhibition | - | 0.6999 | 69.99% |
| CYP2D6 inhibition | - | 0.8601 | 86.01% |
| CYP1A2 inhibition | - | 0.7051 | 70.51% |
| CYP2C8 inhibition | - | 0.7555 | 75.55% |
| CYP inhibitory promiscuity | - | 0.9779 | 97.79% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6608 | 66.08% |
| Carcinogenicity (trinary) | Non-required | 0.5351 | 53.51% |
| Eye corrosion | - | 0.9750 | 97.50% |
| Eye irritation | - | 0.9826 | 98.26% |
| Skin irritation | - | 0.7523 | 75.23% |
| Skin corrosion | - | 0.9079 | 90.79% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3647 | 36.47% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5060 | 50.60% |
| skin sensitisation | - | 0.8168 | 81.68% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7834 | 78.34% |
| Acute Oral Toxicity (c) | III | 0.5449 | 54.49% |
| Estrogen receptor binding | + | 0.7191 | 71.91% |
| Androgen receptor binding | + | 0.6775 | 67.75% |
| Thyroid receptor binding | + | 0.5560 | 55.60% |
| Glucocorticoid receptor binding | + | 0.6040 | 60.40% |
| Aromatase binding | + | 0.6350 | 63.50% |
| PPAR gamma | + | 0.5479 | 54.79% |
| Honey bee toxicity | - | 0.7615 | 76.15% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 98.40% | 96.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 96.90% | 95.69% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 95.89% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.76% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.41% | 83.82% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 93.29% | 95.50% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 93.03% | 96.76% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.49% | 98.05% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.98% | 92.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.95% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.07% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.25% | 98.59% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.91% | 95.93% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.04% | 94.66% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.95% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.47% | 99.23% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 83.69% | 93.53% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.38% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 83.16% | 97.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.77% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.61% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.29% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.62% | 94.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.27% | 100.00% |
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| PubChem | 137185911 |
| LOTUS | LTS0123780 |
| wikiData | Q104994634 |