toxin FS2
| Internal ID | bb706914-45b5-4da4-973d-2f7331e3bacd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 4-[4-hydroxy-2-(hydroxymethyl)-1-methylcyclopent-2-en-1-yl]-1,4-dimethylcyclohex-2-en-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-13(4-6-14(2,18)7-5-13)15(3)9-12(17)8-11(15)10-16/h4,6,8,12,16-18H,5,7,9-10H2,1-3H3 |
| InChI Key | CMCSZZOVEJFBEY-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.78 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 4-[4-hydroxy-2-(hydroxymethyl)-1-methylcyclopent-2-en-1-yl]-1,4-dimethylcyclohex-2-en-1-ol |
| FS2 Toxin |
| CHEBI:174342 |
| 1,4-Dimethyl-4-[4-hydroxy-2-(hydroxymethyl)-1-methyl-2-cyclopentenyl]-2-cyclohexen-1-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.7929 | 79.29% |
| Blood Brain Barrier | + | 0.6385 | 63.85% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7133 | 71.33% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.9252 | 92.52% |
| OATP1B3 inhibitior | + | 0.9627 | 96.27% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5778 | 57.78% |
| BSEP inhibitior | - | 0.7332 | 73.32% |
| P-glycoprotein inhibitior | - | 0.9705 | 97.05% |
| P-glycoprotein substrate | - | 0.8003 | 80.03% |
| CYP3A4 substrate | + | 0.5270 | 52.70% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.7899 | 78.99% |
| CYP3A4 inhibition | - | 0.7033 | 70.33% |
| CYP2C9 inhibition | - | 0.8717 | 87.17% |
| CYP2C19 inhibition | - | 0.9154 | 91.54% |
| CYP2D6 inhibition | - | 0.9100 | 91.00% |
| CYP1A2 inhibition | - | 0.8798 | 87.98% |
| CYP2C8 inhibition | - | 0.9059 | 90.59% |
| CYP inhibitory promiscuity | - | 0.7514 | 75.14% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9228 | 92.28% |
| Carcinogenicity (trinary) | Non-required | 0.6292 | 62.92% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.7447 | 74.47% |
| Skin irritation | - | 0.6797 | 67.97% |
| Skin corrosion | - | 0.9779 | 97.79% |
| Ames mutagenesis | - | 0.5270 | 52.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6772 | 67.72% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5475 | 54.75% |
| skin sensitisation | - | 0.6961 | 69.61% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6057 | 60.57% |
| Acute Oral Toxicity (c) | III | 0.7352 | 73.52% |
| Estrogen receptor binding | - | 0.7473 | 74.73% |
| Androgen receptor binding | - | 0.5865 | 58.65% |
| Thyroid receptor binding | + | 0.5553 | 55.53% |
| Glucocorticoid receptor binding | - | 0.5342 | 53.42% |
| Aromatase binding | - | 0.5478 | 54.78% |
| PPAR gamma | - | 0.7916 | 79.16% |
| Honey bee toxicity | - | 0.9108 | 91.08% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9462 | 94.62% |
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 | 97.44% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.27% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.30% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.26% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.57% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.22% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.97% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.60% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.21% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.59% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.31% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 13857023 |
| LOTUS | LTS0188787 |
| wikiData | Q104964342 |