1-(6-Hydroxydeca-1,3-dienyl)-1,3-dihydro-2-benzofuran-4-ol
| Internal ID | 232d24ae-51ad-4e30-a031-42d36495a8bc |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 1-(6-hydroxydeca-1,3-dienyl)-1,3-dihydro-2-benzofuran-4-ol |
| SMILES (Canonical) | CCCCC(CC=CC=CC1C2=C(CO1)C(=CC=C2)O)O |
| SMILES (Isomeric) | CCCCC(CC=CC=CC1C2=C(CO1)C(=CC=C2)O)O |
| InChI | InChI=1S/C18H24O3/c1-2-3-8-14(19)9-5-4-6-12-18-15-10-7-11-17(20)16(15)13-21-18/h4-7,10-12,14,18-20H,2-3,8-9,13H2,1H3 |
| InChI Key | JLHHUZXPOAWQFO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24O3 |
| Molecular Weight | 288.40 g/mol |
| Exact Mass | 288.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6872 | 68.72% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6425 | 64.25% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.8837 | 88.37% |
| OATP1B3 inhibitior | + | 0.9550 | 95.50% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8292 | 82.92% |
| BSEP inhibitior | - | 0.6862 | 68.62% |
| P-glycoprotein inhibitior | - | 0.7657 | 76.57% |
| P-glycoprotein substrate | + | 0.5360 | 53.60% |
| CYP3A4 substrate | + | 0.5963 | 59.63% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.6559 | 65.59% |
| CYP3A4 inhibition | - | 0.5628 | 56.28% |
| CYP2C9 inhibition | - | 0.7845 | 78.45% |
| CYP2C19 inhibition | + | 0.5751 | 57.51% |
| CYP2D6 inhibition | - | 0.8430 | 84.30% |
| CYP1A2 inhibition | + | 0.6793 | 67.93% |
| CYP2C8 inhibition | + | 0.5680 | 56.80% |
| CYP inhibitory promiscuity | + | 0.5957 | 59.57% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5629 | 56.29% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.8071 | 80.71% |
| Skin irritation | - | 0.6856 | 68.56% |
| Skin corrosion | - | 0.9363 | 93.63% |
| Ames mutagenesis | - | 0.5354 | 53.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3801 | 38.01% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.6824 | 68.24% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6807 | 68.07% |
| Acute Oral Toxicity (c) | III | 0.5849 | 58.49% |
| Estrogen receptor binding | + | 0.9114 | 91.14% |
| Androgen receptor binding | - | 0.5661 | 56.61% |
| Thyroid receptor binding | + | 0.7196 | 71.96% |
| Glucocorticoid receptor binding | + | 0.6626 | 66.26% |
| Aromatase binding | + | 0.6945 | 69.45% |
| PPAR gamma | + | 0.8614 | 86.14% |
| Honey bee toxicity | - | 0.9586 | 95.86% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5468 | 54.68% |
| Fish aquatic toxicity | + | 0.9756 | 97.56% |
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 | 98.17% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.84% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 94.21% | 93.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.04% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.92% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.86% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.52% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.48% | 92.88% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.17% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.71% | 94.73% |
| CHEMBL240 | Q12809 | HERG | 86.56% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.18% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.88% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.87% | 93.99% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 83.79% | 95.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.71% | 92.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.15% | 90.71% |
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 | 163079601 |
| LOTUS | LTS0170170 |
| wikiData | Q104169650 |