9-hydroxy-1-(2,4,6-trihydroxyphenyl)-6Z,10E,12Z,15Z-octadecatetraen-1-one
| Internal ID | 933833cd-c2a3-4263-a7f0-64a9d96efde9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (6Z,10E,12Z,15Z)-9-hydroxy-1-(2,4,6-trihydroxyphenyl)octadeca-6,10,12,15-tetraen-1-one |
| SMILES (Canonical) | CCC=CCC=CC=CC(CC=CCCCCC(=O)C1=C(C=C(C=C1O)O)O)O |
| SMILES (Isomeric) | CC/C=C\C/C=C\C=C\C(C/C=C\CCCCC(=O)C1=C(C=C(C=C1O)O)O)O |
| InChI | InChI=1S/C24H32O5/c1-2-3-4-5-6-8-11-14-19(25)15-12-9-7-10-13-16-21(27)24-22(28)17-20(26)18-23(24)29/h3-4,6,8-9,11-12,14,17-19,25-26,28-29H,2,5,7,10,13,15-16H2,1H3/b4-3-,8-6-,12-9-,14-11+ |
| InChI Key | IOUZORJQGVEPBC-WYOMFYCUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H32O5 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.32 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9770 | 97.70% |
| Caco-2 | - | 0.8505 | 85.05% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8802 | 88.02% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.7135 | 71.35% |
| OATP1B3 inhibitior | + | 0.9630 | 96.30% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8838 | 88.38% |
| BSEP inhibitior | + | 0.8076 | 80.76% |
| P-glycoprotein inhibitior | + | 0.6572 | 65.72% |
| P-glycoprotein substrate | - | 0.7357 | 73.57% |
| CYP3A4 substrate | + | 0.5180 | 51.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8240 | 82.40% |
| CYP3A4 inhibition | + | 0.7651 | 76.51% |
| CYP2C9 inhibition | - | 0.6310 | 63.10% |
| CYP2C19 inhibition | - | 0.5147 | 51.47% |
| CYP2D6 inhibition | - | 0.8329 | 83.29% |
| CYP1A2 inhibition | - | 0.5095 | 50.95% |
| CYP2C8 inhibition | + | 0.4841 | 48.41% |
| CYP inhibitory promiscuity | - | 0.5159 | 51.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8111 | 81.11% |
| Carcinogenicity (trinary) | Non-required | 0.7438 | 74.38% |
| Eye corrosion | - | 0.9696 | 96.96% |
| Eye irritation | - | 0.9249 | 92.49% |
| Skin irritation | + | 0.5159 | 51.59% |
| Skin corrosion | - | 0.9021 | 90.21% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6961 | 69.61% |
| Micronuclear | - | 0.7641 | 76.41% |
| Hepatotoxicity | - | 0.5824 | 58.24% |
| skin sensitisation | + | 0.6616 | 66.16% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6257 | 62.57% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8742 | 87.42% |
| Acute Oral Toxicity (c) | III | 0.7470 | 74.70% |
| Estrogen receptor binding | + | 0.8555 | 85.55% |
| Androgen receptor binding | + | 0.6426 | 64.26% |
| Thyroid receptor binding | - | 0.6670 | 66.70% |
| Glucocorticoid receptor binding | + | 0.5489 | 54.89% |
| Aromatase binding | + | 0.5586 | 55.86% |
| PPAR gamma | + | 0.7280 | 72.80% |
| Honey bee toxicity | - | 0.9319 | 93.19% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9709 | 97.09% |
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 | 97.65% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.88% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.79% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.82% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.45% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.45% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.29% | 96.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.04% | 99.35% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.69% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585153 |
| LOTUS | LTS0259977 |
| wikiData | Q77384919 |