12beta-Deoxydecarbamoyloxygonyautoxin-3
| Internal ID | e6bcc98d-2a11-41f2-857a-c788107693f4 |
| Taxonomy | Phenylpropanoids and polyketides > Saxitoxins, gonyautoxins, and derivatives |
| IUPAC Name | [(3aS,4R,9S,10S,10aS)-2,6-diamino-10-hydroxy-9-sulfooxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H17N7O7S/c11-7-15-5-3(2-23-9(13)19)14-8(12)17-1-4(24-25(20,21)22)6(18)10(5,17)16-7/h3-6,18H,1-2H2,(H2,12,14)(H2,13,19)(H3,11,15,16)(H,20,21,22)/t3-,4-,5-,6+,10-/m0/s1 |
| InChI Key | BFDNPPUGEPOHCK-VHNKTSJHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H17N7O7S |
| Molecular Weight | 379.35 g/mol |
| Exact Mass | 379.09101708 g/mol |
| Topological Polar Surface Area (TPSA) | 237.00 Ų |
| XlogP | -5.20 |
| Atomic LogP (AlogP) | -4.37 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| ((3aS,4R,9S,10S,10aS)-2,6-diamino-10-hydroxy-9-sulfooxy-1,3a,4,8,9,10-hexahydropyrrolo(1,2-c)purin-4-yl)methyl carbamate |
| [(3aS,4R,9S,10S,10aS)-2,6-diamino-10-hydroxy-9-sulfooxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate |
| RefChem:78325 |
| CHEBI:222133 |
| DTXSID701046674 |
| [(3aS,4R,9S,10S,10aS)-2,6-diamino-10-hydroxy-9-sulooxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6656 | 66.56% |
| Caco-2 | - | 0.8591 | 85.91% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.4231 | 42.31% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9474 | 94.74% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7753 | 77.53% |
| P-glycoprotein inhibitior | - | 0.8146 | 81.46% |
| P-glycoprotein substrate | + | 0.5955 | 59.55% |
| CYP3A4 substrate | + | 0.5811 | 58.11% |
| CYP2C9 substrate | - | 0.8165 | 81.65% |
| CYP2D6 substrate | - | 0.7449 | 74.49% |
| 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 | - | 0.8963 | 89.63% |
| CYP inhibitory promiscuity | - | 0.9820 | 98.20% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6318 | 63.18% |
| Carcinogenicity (trinary) | Non-required | 0.5979 | 59.79% |
| Eye corrosion | - | 0.9756 | 97.56% |
| Eye irritation | - | 0.9919 | 99.19% |
| Skin irritation | - | 0.7542 | 75.42% |
| Skin corrosion | - | 0.9100 | 91.00% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6064 | 60.64% |
| Micronuclear | + | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5142 | 51.42% |
| 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 | - | 0.7283 | 72.83% |
| Acute Oral Toxicity (c) | III | 0.5344 | 53.44% |
| Estrogen receptor binding | + | 0.6545 | 65.45% |
| Androgen receptor binding | + | 0.5468 | 54.68% |
| Thyroid receptor binding | + | 0.5574 | 55.74% |
| Glucocorticoid receptor binding | - | 0.4897 | 48.97% |
| Aromatase binding | - | 0.5268 | 52.68% |
| PPAR gamma | + | 0.6759 | 67.59% |
| Honey bee toxicity | - | 0.8226 | 82.26% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| 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 | 98.98% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.13% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.65% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.82% | 94.75% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 89.46% | 95.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.53% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.93% | 96.90% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.00% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.29% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.22% | 90.08% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.00% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.10% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.07% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.62% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.95% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.95% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684919 |
| LOTUS | LTS0122363 |
| wikiData | Q104934016 |