5-((5Z,8Z,11Z,14Z)-heptadeca-5,8,11,14-tetraen-1-yl)resorcinol
| Internal ID | 144e1b90-f3c6-4ef9-9aa7-19eff412a9b3 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Resorcinols |
| IUPAC Name | 5-[(5Z,8Z,11Z,14Z)-heptadeca-5,8,11,14-tetraenyl]benzene-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32O2/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/h3-4,6-7,9-10,12-13,18-20,24-25H,2,5,8,11,14-17H2,1H3/b4-3-,7-6-,10-9-,13-12- |
| InChI Key | NFGWJVSRVVXHIT-LTKCOYKYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H32O2 |
| Molecular Weight | 340.50 g/mol |
| Exact Mass | 340.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.62 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| 5-((5Z,8Z,11Z,14Z)-heptadeca-5,8,11,14-tetraen-1-yl)benzene-1,3-diol |
| CHEBI:187124 |
| LMPK15030030 |
| 5-[(5Z,8Z,11Z,14Z)-heptadeca-5,8,11,14-tetraenyl]benzene-1,3-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | - | 0.5263 | 52.63% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6540 | 65.40% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | - | 0.3973 | 39.73% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9088 | 90.88% |
| BSEP inhibitior | + | 0.7673 | 76.73% |
| P-glycoprotein inhibitior | + | 0.6987 | 69.87% |
| P-glycoprotein substrate | - | 0.8247 | 82.47% |
| CYP3A4 substrate | - | 0.5497 | 54.97% |
| CYP2C9 substrate | - | 0.7928 | 79.28% |
| CYP2D6 substrate | + | 0.3567 | 35.67% |
| CYP3A4 inhibition | + | 0.7359 | 73.59% |
| CYP2C9 inhibition | - | 0.5129 | 51.29% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8132 | 81.32% |
| CYP1A2 inhibition | + | 0.6317 | 63.17% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.8231 | 82.31% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7111 | 71.11% |
| Carcinogenicity (trinary) | Non-required | 0.5694 | 56.94% |
| Eye corrosion | + | 0.4802 | 48.02% |
| Eye irritation | - | 0.5253 | 52.53% |
| Skin irritation | + | 0.6274 | 62.74% |
| Skin corrosion | - | 0.5881 | 58.81% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7686 | 76.86% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | + | 0.8196 | 81.96% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5530 | 55.30% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8245 | 82.45% |
| Acute Oral Toxicity (c) | III | 0.8263 | 82.63% |
| Estrogen receptor binding | + | 0.9251 | 92.51% |
| Androgen receptor binding | - | 0.5703 | 57.03% |
| Thyroid receptor binding | + | 0.6486 | 64.86% |
| Glucocorticoid receptor binding | + | 0.6407 | 64.07% |
| Aromatase binding | - | 0.4858 | 48.58% |
| PPAR gamma | + | 0.8735 | 87.35% |
| Honey bee toxicity | - | 0.9784 | 97.84% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9426 | 94.26% |
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 | 96.38% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.62% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.71% | 96.09% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 91.26% | 90.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.55% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.49% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.54% | 94.73% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.91% | 99.35% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.58% | 97.93% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.91% | 83.57% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.59% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15719516 |
| LOTUS | LTS0209388 |
| wikiData | Q76506864 |