Lyngbya wollei toxin 3
| Internal ID | d28f406d-587f-4074-9661-d276b5e551f9 |
| Taxonomy | Phenylpropanoids and polyketides > Saxitoxins, gonyautoxins, and derivatives |
| IUPAC Name | [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-sulfooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C2C3(C(C(CN3C(=N1)N)OS(=O)(=O)O)(O)O)NC(=N2)N |
| SMILES (Isomeric) | CC(=O)OC[C@H]1[C@H]2[C@]3(C([C@H](CN3C(=N1)N)OS(=O)(=O)O)(O)O)NC(=N2)N |
| InChI | InChI=1S/C11H18N6O8S/c1-4(18)24-3-5-7-10(16-8(12)15-7)11(19,20)6(25-26(21,22)23)2-17(10)9(13)14-5/h5-7,19-20H,2-3H2,1H3,(H2,13,14)(H3,12,15,16)(H,21,22,23)/t5-,6-,7-,10-/m0/s1 |
| InChI Key | MVYNBQGQIIORAE-QFNGTQGLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H18N6O8S |
| Molecular Weight | 394.36 g/mol |
| Exact Mass | 394.09068273 g/mol |
| Topological Polar Surface Area (TPSA) | 231.00 Ų |
| XlogP | -5.40 |
| Atomic LogP (AlogP) | -4.59 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| ((3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-sulfooxy-3a,4,8,9-tetrahydro-1H-pyrrolo(1,2-c)purin-4-yl)methyl acetate |
| [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-sulfooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl acetate |
| RefChem:351439 |
| Lynbyawolleitoxin-2 |
| CHEBI:212446 |
| DTXSID501334742 |
| 13-O-acetyldecarbamoylsaxitoxin-11beta- O-sulfate |
| [(3aS,4R,9S,10aS)-2,6-Diamino-10,10-dihydroxy-9-(sulfooxy)-3a,4,9,10-tetrahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl acetate |
| [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-sulooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl acetate |
| 200816-96-2 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5945 | 59.45% |
| Caco-2 | - | 0.7999 | 79.99% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5366 | 53.66% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9426 | 94.26% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6593 | 65.93% |
| P-glycoprotein inhibitior | - | 0.7773 | 77.73% |
| P-glycoprotein substrate | + | 0.5616 | 56.16% |
| CYP3A4 substrate | + | 0.5975 | 59.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8488 | 84.88% |
| CYP3A4 inhibition | - | 0.9783 | 97.83% |
| CYP2C9 inhibition | - | 0.7806 | 78.06% |
| CYP2C19 inhibition | - | 0.7656 | 76.56% |
| CYP2D6 inhibition | - | 0.8553 | 85.53% |
| CYP1A2 inhibition | - | 0.7439 | 74.39% |
| CYP2C8 inhibition | - | 0.7604 | 76.04% |
| CYP inhibitory promiscuity | - | 0.9841 | 98.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6318 | 63.18% |
| Carcinogenicity (trinary) | Non-required | 0.5937 | 59.37% |
| Eye corrosion | - | 0.9749 | 97.49% |
| Eye irritation | - | 0.9727 | 97.27% |
| Skin irritation | - | 0.7560 | 75.60% |
| Skin corrosion | - | 0.9083 | 90.83% |
| Ames mutagenesis | - | 0.5037 | 50.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6347 | 63.47% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6090 | 60.90% |
| skin sensitisation | - | 0.8174 | 81.74% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5985 | 59.85% |
| Acute Oral Toxicity (c) | III | 0.5485 | 54.85% |
| Estrogen receptor binding | + | 0.7407 | 74.07% |
| Androgen receptor binding | + | 0.6411 | 64.11% |
| Thyroid receptor binding | - | 0.5317 | 53.17% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.5776 | 57.76% |
| PPAR gamma | + | 0.6594 | 65.94% |
| Honey bee toxicity | - | 0.8641 | 86.41% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5050 | 50.50% |
| 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 | 98.85% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.56% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.22% | 83.82% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.41% | 97.21% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.32% | 96.90% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.90% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.47% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.92% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.46% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.29% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.89% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.64% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.71% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.46% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.02% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.87% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 80.82% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683621 |
| LOTUS | LTS0043143 |
| wikiData | Q104246535 |