5-(Hydroxymethyl)-2-(7-hydroxy-6-methylhept-2-en-2-yl)phenol
| Internal ID | 304fbdff-ea83-4ab8-ba09-70c9ec793f58 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 5-(hydroxymethyl)-2-(7-hydroxy-6-methylhept-2-en-2-yl)phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O3/c1-11(9-16)4-3-5-12(2)14-7-6-13(10-17)8-15(14)18/h5-8,11,16-18H,3-4,9-10H2,1-2H3 |
| InChI Key | VTYGGZUALSUBPO-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | + | 0.9273 | 92.73% |
| Blood Brain Barrier | + | 0.6105 | 61.05% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8635 | 86.35% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8998 | 89.98% |
| OATP1B3 inhibitior | + | 0.9278 | 92.78% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6852 | 68.52% |
| BSEP inhibitior | - | 0.8177 | 81.77% |
| P-glycoprotein inhibitior | - | 0.9626 | 96.26% |
| P-glycoprotein substrate | - | 0.7431 | 74.31% |
| CYP3A4 substrate | - | 0.5997 | 59.97% |
| CYP2C9 substrate | - | 0.6036 | 60.36% |
| CYP2D6 substrate | - | 0.7106 | 71.06% |
| CYP3A4 inhibition | + | 0.6589 | 65.89% |
| CYP2C9 inhibition | - | 0.6046 | 60.46% |
| CYP2C19 inhibition | - | 0.5137 | 51.37% |
| CYP2D6 inhibition | - | 0.6823 | 68.23% |
| CYP1A2 inhibition | + | 0.8249 | 82.49% |
| CYP2C8 inhibition | - | 0.9062 | 90.62% |
| CYP inhibitory promiscuity | + | 0.5923 | 59.23% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7850 | 78.50% |
| Carcinogenicity (trinary) | Non-required | 0.6410 | 64.10% |
| Eye corrosion | - | 0.9621 | 96.21% |
| Eye irritation | - | 0.7353 | 73.53% |
| Skin irritation | - | 0.7340 | 73.40% |
| Skin corrosion | - | 0.9031 | 90.31% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3991 | 39.91% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6446 | 64.46% |
| skin sensitisation | + | 0.5856 | 58.56% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7282 | 72.82% |
| Acute Oral Toxicity (c) | III | 0.7161 | 71.61% |
| Estrogen receptor binding | + | 0.5757 | 57.57% |
| Androgen receptor binding | - | 0.5325 | 53.25% |
| Thyroid receptor binding | - | 0.4944 | 49.44% |
| Glucocorticoid receptor binding | - | 0.6149 | 61.49% |
| Aromatase binding | + | 0.6315 | 63.15% |
| PPAR gamma | + | 0.7517 | 75.17% |
| Honey bee toxicity | - | 0.9393 | 93.93% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9904 | 99.04% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.31% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.06% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.86% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.13% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.88% | 93.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.90% | 94.73% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.50% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.27% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.63% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.81% | 95.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.61% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73817029 |
| LOTUS | LTS0069428 |
| wikiData | Q105293086 |