5-Heptadeca-8,11,16-trienylbenzene-1,3-diol
| Internal ID | b110a63d-fa2a-456a-b684-825c7f43f2d4 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Resorcinols |
| IUPAC Name | 5-heptadeca-8,11,16-trienylbenzene-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h2,6-7,9-10,18-20,24-25H,1,3-5,8,11-17H2 |
| InChI Key | MFQASGNLRRKBQG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O2 |
| Molecular Weight | 342.50 g/mol |
| Exact Mass | 342.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 6.84 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9690 | 96.90% |
| Caco-2 | - | 0.6803 | 68.03% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6393 | 63.93% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.7458 | 74.58% |
| OATP1B3 inhibitior | + | 0.9592 | 95.92% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8588 | 85.88% |
| BSEP inhibitior | + | 0.7164 | 71.64% |
| P-glycoprotein inhibitior | + | 0.6574 | 65.74% |
| P-glycoprotein substrate | - | 0.8880 | 88.80% |
| CYP3A4 substrate | - | 0.5184 | 51.84% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | + | 0.3954 | 39.54% |
| CYP3A4 inhibition | + | 0.7958 | 79.58% |
| CYP2C9 inhibition | - | 0.5934 | 59.34% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8682 | 86.82% |
| CYP1A2 inhibition | - | 0.5441 | 54.41% |
| CYP2C8 inhibition | + | 0.5811 | 58.11% |
| CYP inhibitory promiscuity | + | 0.6657 | 66.57% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7039 | 70.39% |
| Carcinogenicity (trinary) | Non-required | 0.6806 | 68.06% |
| Eye corrosion | + | 0.5370 | 53.70% |
| Eye irritation | + | 0.6020 | 60.20% |
| Skin irritation | + | 0.5982 | 59.82% |
| Skin corrosion | - | 0.7299 | 72.99% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9521 | 95.21% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | + | 0.7629 | 76.29% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6327 | 63.27% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6617 | 66.17% |
| Acute Oral Toxicity (c) | III | 0.7409 | 74.09% |
| Estrogen receptor binding | + | 0.9195 | 91.95% |
| Androgen receptor binding | - | 0.5624 | 56.24% |
| Thyroid receptor binding | + | 0.6031 | 60.31% |
| Glucocorticoid receptor binding | + | 0.6445 | 64.45% |
| Aromatase binding | + | 0.6048 | 60.48% |
| PPAR gamma | + | 0.8244 | 82.44% |
| Honey bee toxicity | - | 0.9166 | 91.66% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6362 | 63.62% |
| Fish aquatic toxicity | + | 0.9475 | 94.75% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.64% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.30% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.16% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.64% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.59% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.87% | 83.57% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.83% | 97.93% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.99% | 98.35% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 81.38% | 90.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.80% | 94.73% |
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 | 73016112 |
| LOTUS | LTS0023819 |
| wikiData | Q104171650 |