(3aS,4R,10R,10aS)-2,6-diamino-4-(hydroxymethyl)-3,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-10-ol
| Internal ID | e533f69f-dcfc-49f0-8aaf-655bae215c86 |
| Taxonomy | Phenylpropanoids and polyketides > Saxitoxins, gonyautoxins, and derivatives |
| IUPAC Name | (3aS,4R,10R,10aS)-2,6-diamino-4-(hydroxymethyl)-3,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-10-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H16N6O2/c10-7-13-6-4(3-16)12-8(11)15-2-1-5(17)9(6,15)14-7/h4-6,16-17H,1-3H2,(H2,11,12)(H3,10,13,14)/t4-,5+,6-,9+/m0/s1 |
| InChI Key | AIOWIOMRQZYDEM-SOVPELCUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H16N6O2 |
| Molecular Weight | 240.26 g/mol |
| Exact Mass | 240.13347377 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | -3.90 |
| Atomic LogP (AlogP) | -3.27 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3aS,4R,10R,10aS)-2,6-diamino-4-(hydroxymethyl)-3,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-10-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3as4r10r10as-26-diamino-4-hydroxymethyl-33a48910-hexahydropyrrolo12-cpurin-10-ol.jpg "2D Structure of (3aS,4R,10R,10aS)-2,6-diamino-4-(hydroxymethyl)-3,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-10-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9500 | 95.00% |
| Caco-2 | - | 0.7320 | 73.20% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5936 | 59.36% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9489 | 94.89% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8877 | 88.77% |
| P-glycoprotein inhibitior | - | 0.9527 | 95.27% |
| P-glycoprotein substrate | + | 0.5469 | 54.69% |
| CYP3A4 substrate | - | 0.5321 | 53.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6626 | 66.26% |
| CYP3A4 inhibition | - | 0.9759 | 97.59% |
| CYP2C9 inhibition | - | 0.9052 | 90.52% |
| CYP2C19 inhibition | - | 0.9186 | 91.86% |
| CYP2D6 inhibition | - | 0.8045 | 80.45% |
| CYP1A2 inhibition | - | 0.8597 | 85.97% |
| CYP2C8 inhibition | - | 0.8588 | 85.88% |
| CYP inhibitory promiscuity | - | 0.9896 | 98.96% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5966 | 59.66% |
| Eye corrosion | - | 0.9770 | 97.70% |
| Eye irritation | - | 0.9815 | 98.15% |
| Skin irritation | - | 0.7309 | 73.09% |
| Skin corrosion | - | 0.8823 | 88.23% |
| Ames mutagenesis | - | 0.5670 | 56.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4645 | 46.45% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5478 | 54.78% |
| skin sensitisation | - | 0.8201 | 82.01% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5882 | 58.82% |
| Acute Oral Toxicity (c) | III | 0.4769 | 47.69% |
| Estrogen receptor binding | - | 0.5619 | 56.19% |
| Androgen receptor binding | - | 0.5614 | 56.14% |
| Thyroid receptor binding | + | 0.6051 | 60.51% |
| Glucocorticoid receptor binding | + | 0.5706 | 57.06% |
| Aromatase binding | - | 0.5648 | 56.48% |
| PPAR gamma | + | 0.6037 | 60.37% |
| Honey bee toxicity | - | 0.8672 | 86.72% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6350 | 63.50% |
| Fish aquatic toxicity | - | 0.9971 | 99.71% |
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 | 98.10% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.13% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.06% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.10% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.10% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.76% | 90.08% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.34% | 94.66% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.22% | 80.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.15% | 95.50% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.48% | 90.24% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.03% | 92.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.40% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.31% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.06% | 88.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 122164784 |
| LOTUS | LTS0032020 |
| wikiData | Q104203109 |