(5Z,8Z,11Z,13E,15S,17Z)-15-hydroxy-15-methyl-1-(2,4,6-trihydroxyphenyl)icosa-5,8,11,13,17-pentaen-1-one
| Internal ID | 39e17184-a2e4-40fc-a489-c01976850d7b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (5Z,8Z,11Z,13E,15S,17Z)-15-hydroxy-15-methyl-1-(2,4,6-trihydroxyphenyl)icosa-5,8,11,13,17-pentaen-1-one |
| SMILES (Canonical) | CCC=CCC(C)(C=CC=CCC=CCC=CCCCC(=O)C1=C(C=C(C=C1O)O)O)O |
| SMILES (Isomeric) | CC/C=C\C[C@@](C)(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)C1=C(C=C(C=C1O)O)O)O |
| InChI | InChI=1S/C27H36O5/c1-3-4-15-18-27(2,32)19-16-13-11-9-7-5-6-8-10-12-14-17-23(29)26-24(30)20-22(28)21-25(26)31/h4-5,7-8,10-11,13,15-16,19-21,28,30-32H,3,6,9,12,14,17-18H2,1-2H3/b7-5-,10-8-,13-11-,15-4-,19-16+/t27-/m0/s1 |
| InChI Key | DHFZILBJOAZNRH-BZMMADBVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36O5 |
| Molecular Weight | 440.60 g/mol |
| Exact Mass | 440.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 6.27 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | - | 0.7761 | 77.61% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8560 | 85.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7279 | 72.79% |
| OATP1B3 inhibitior | + | 0.9604 | 96.04% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8588 | 85.88% |
| BSEP inhibitior | + | 0.9081 | 90.81% |
| P-glycoprotein inhibitior | + | 0.7650 | 76.50% |
| P-glycoprotein substrate | - | 0.7316 | 73.16% |
| CYP3A4 substrate | + | 0.5611 | 56.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8442 | 84.42% |
| CYP3A4 inhibition | + | 0.6253 | 62.53% |
| CYP2C9 inhibition | - | 0.6327 | 63.27% |
| CYP2C19 inhibition | - | 0.6321 | 63.21% |
| CYP2D6 inhibition | - | 0.8374 | 83.74% |
| CYP1A2 inhibition | - | 0.5579 | 55.79% |
| CYP2C8 inhibition | + | 0.5653 | 56.53% |
| CYP inhibitory promiscuity | - | 0.7003 | 70.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7711 | 77.11% |
| Carcinogenicity (trinary) | Non-required | 0.7071 | 70.71% |
| Eye corrosion | - | 0.9798 | 97.98% |
| Eye irritation | - | 0.9143 | 91.43% |
| Skin irritation | - | 0.5795 | 57.95% |
| Skin corrosion | - | 0.9298 | 92.98% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4388 | 43.88% |
| Micronuclear | - | 0.8741 | 87.41% |
| Hepatotoxicity | - | 0.6426 | 64.26% |
| skin sensitisation | + | 0.5613 | 56.13% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7810 | 78.10% |
| Acute Oral Toxicity (c) | III | 0.6701 | 67.01% |
| Estrogen receptor binding | + | 0.8272 | 82.72% |
| Androgen receptor binding | + | 0.5688 | 56.88% |
| Thyroid receptor binding | + | 0.5745 | 57.45% |
| Glucocorticoid receptor binding | + | 0.7045 | 70.45% |
| Aromatase binding | + | 0.5342 | 53.42% |
| PPAR gamma | + | 0.7289 | 72.89% |
| Honey bee toxicity | - | 0.9300 | 93.00% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9889 | 98.89% |
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 | 95.89% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.96% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.45% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.25% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.85% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.56% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.31% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.32% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.74% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.68% | 97.21% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.87% | 93.65% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.60% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162903389 |
| LOTUS | LTS0054063 |
| wikiData | Q104980010 |