Ardisiphenol C
| Internal ID | a9d4aaf3-83e0-4060-ba1d-119c16c958e7 |
| Taxonomy | Benzenoids > Phenol esters |
| IUPAC Name | [2-[(8Z,11Z)-heptadeca-8,11-dienyl]-4,6-dihydroxyphenyl] acetate |
| SMILES (Canonical) | CCCCCC=CCC=CCCCCCCCC1=C(C(=CC(=C1)O)O)OC(=O)C |
| SMILES (Isomeric) | CCCCC/C=C\C/C=C\CCCCCCCC1=C(C(=CC(=C1)O)O)OC(=O)C |
| InChI | InChI=1S/C25H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(27)20-24(28)25(22)29-21(2)26/h7-8,10-11,19-20,27-28H,3-6,9,12-18H2,1-2H3/b8-7-,11-10- |
| InChI Key | JAMQFDQVIRENDO-NQLNTKRDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H38O4 |
| Molecular Weight | 402.60 g/mol |
| Exact Mass | 402.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 6.99 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| 2-[(8Z,11Z)-heptadeca-8,11-dien-1-yl]-4,6-dihydroxyphenyl acetate |
| 6-(8'Z,11'Z-heptadecadienyl)-1,2,4-trihydroxybenzene-1-O-acetate |
| CHEBI:65432 |
| Q27133877 |
| [2-[(8Z,11Z)-heptadeca-8,11-dienyl]-4,6-dihydroxyphenyl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9584 | 95.84% |
| Caco-2 | - | 0.6590 | 65.90% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.8160 | 81.60% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.7914 | 79.14% |
| OATP1B3 inhibitior | + | 0.9302 | 93.02% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8338 | 83.38% |
| BSEP inhibitior | + | 0.8824 | 88.24% |
| P-glycoprotein inhibitior | + | 0.7544 | 75.44% |
| P-glycoprotein substrate | - | 0.8204 | 82.04% |
| CYP3A4 substrate | + | 0.5418 | 54.18% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8299 | 82.99% |
| CYP3A4 inhibition | - | 0.5243 | 52.43% |
| CYP2C9 inhibition | - | 0.5633 | 56.33% |
| CYP2C19 inhibition | + | 0.6208 | 62.08% |
| CYP2D6 inhibition | - | 0.7254 | 72.54% |
| CYP1A2 inhibition | + | 0.5226 | 52.26% |
| CYP2C8 inhibition | + | 0.6406 | 64.06% |
| CYP inhibitory promiscuity | + | 0.5467 | 54.67% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7966 | 79.66% |
| Carcinogenicity (trinary) | Non-required | 0.7379 | 73.79% |
| Eye corrosion | - | 0.9760 | 97.60% |
| Eye irritation | - | 0.7703 | 77.03% |
| Skin irritation | - | 0.5895 | 58.95% |
| Skin corrosion | - | 0.9109 | 91.09% |
| Ames mutagenesis | - | 0.7754 | 77.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8021 | 80.21% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5040 | 50.40% |
| skin sensitisation | + | 0.7129 | 71.29% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6295 | 62.95% |
| Acute Oral Toxicity (c) | III | 0.4254 | 42.54% |
| Estrogen receptor binding | + | 0.8457 | 84.57% |
| Androgen receptor binding | + | 0.5784 | 57.84% |
| Thyroid receptor binding | - | 0.5735 | 57.35% |
| Glucocorticoid receptor binding | + | 0.6749 | 67.49% |
| Aromatase binding | - | 0.5941 | 59.41% |
| PPAR gamma | + | 0.6925 | 69.25% |
| Honey bee toxicity | - | 0.9265 | 92.65% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.8322 | 83.22% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.68% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.53% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.81% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.88% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.03% | 89.63% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.21% | 96.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.19% | 92.08% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.80% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.78% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.42% | 86.33% |
| CHEMBL240 | Q12809 | HERG | 86.77% | 89.76% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.63% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.52% | 97.29% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.23% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.36% | 94.80% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.35% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.99% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.10% | 96.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.82% | 96.12% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.75% | 99.35% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.46% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.36% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11741856 |
| LOTUS | LTS0262533 |
| wikiData | Q27133877 |