4-(Hydroxymethyl)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-6,6-dimethylcyclohex-4-ene-1,3-diol
| Internal ID | 945ff085-2726-4ade-90cb-2c95f06046df |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-(hydroxymethyl)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-6,6-dimethylcyclohex-4-ene-1,3-diol |
| SMILES (Canonical) | CC(=CCO)C=CC1=C(C(CC(C1(C)C)O)O)CO |
| SMILES (Isomeric) | CC(=CCO)C=CC1=C(C(CC(C1(C)C)O)O)CO |
| InChI | InChI=1S/C15H24O4/c1-10(6-7-16)4-5-12-11(9-17)13(18)8-14(19)15(12,2)3/h4-6,13-14,16-19H,7-9H2,1-3H3 |
| InChI Key | XBAKLQFUYLBTHQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O4 |
| Molecular Weight | 268.35 g/mol |
| Exact Mass | 268.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.92 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9251 | 92.51% |
| Caco-2 | + | 0.5984 | 59.84% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6825 | 68.25% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8670 | 86.70% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7593 | 75.93% |
| BSEP inhibitior | - | 0.7183 | 71.83% |
| P-glycoprotein inhibitior | - | 0.9629 | 96.29% |
| P-glycoprotein substrate | - | 0.7048 | 70.48% |
| CYP3A4 substrate | + | 0.5288 | 52.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7827 | 78.27% |
| CYP3A4 inhibition | - | 0.8481 | 84.81% |
| CYP2C9 inhibition | - | 0.8371 | 83.71% |
| CYP2C19 inhibition | - | 0.7817 | 78.17% |
| CYP2D6 inhibition | - | 0.9154 | 91.54% |
| CYP1A2 inhibition | - | 0.8786 | 87.86% |
| CYP2C8 inhibition | - | 0.8568 | 85.68% |
| CYP inhibitory promiscuity | - | 0.8535 | 85.35% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.6422 | 64.22% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9514 | 95.14% |
| Skin irritation | - | 0.7532 | 75.32% |
| Skin corrosion | - | 0.9517 | 95.17% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7673 | 76.73% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6283 | 62.83% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6406 | 64.06% |
| Acute Oral Toxicity (c) | III | 0.7136 | 71.36% |
| Estrogen receptor binding | - | 0.7201 | 72.01% |
| Androgen receptor binding | - | 0.7805 | 78.05% |
| Thyroid receptor binding | - | 0.5825 | 58.25% |
| Glucocorticoid receptor binding | - | 0.7821 | 78.21% |
| Aromatase binding | - | 0.5755 | 57.55% |
| PPAR gamma | - | 0.5801 | 58.01% |
| Honey bee toxicity | - | 0.9042 | 90.42% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8227 | 82.27% |
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 | 92.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.70% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.02% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.41% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.18% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.05% | 96.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.86% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.16% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.60% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139590776 |
| LOTUS | LTS0053716 |
| wikiData | Q104200811 |