Petchiether A
| Internal ID | 2d085c6d-768f-4768-9829-e5b0aedff334 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers |
| IUPAC Name | (4S,7E,11Z)-4,15-dihydroxy-3,3,7-trimethyl-2-oxabicyclo[12.3.1]octadeca-1(18),7,11,14,16-pentaene-11-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O5/c1-14-5-4-6-15(20(24)25)8-9-16-13-17(10-11-18(16)22)26-21(2,3)19(23)12-7-14/h5,8,10-11,13,19,22-23H,4,6-7,9,12H2,1-3H3,(H,24,25)/b14-5+,15-8-/t19-/m0/s1 |
| InChI Key | TWEYHQNEHHTSGK-REIBODOFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O5 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| (4S,7E,11Z)-4,15-dihydroxy-3,3,7-trimethyl-2-oxabicyclo[12.3.1]octadeca-1(18),7,11,14,16-pentaene-11-carboxylic acid |
| (4S,7E,11Z)-4,15-dihydroxy-3,3,7-trimethyl-2-oxabicyclo(12.3.1)octadeca-1(18),7,11,14,16-pentaene-11-carboxylic acid |
| RefChem:172113 |
| CHEBI:197628 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9861 | 98.61% |
| Caco-2 | + | 0.5182 | 51.82% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7627 | 76.27% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.9541 | 95.41% |
| OATP1B3 inhibitior | + | 0.8766 | 87.66% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9371 | 93.71% |
| P-glycoprotein inhibitior | - | 0.7475 | 74.75% |
| P-glycoprotein substrate | - | 0.7852 | 78.52% |
| CYP3A4 substrate | + | 0.6121 | 61.21% |
| CYP2C9 substrate | - | 0.5785 | 57.85% |
| CYP2D6 substrate | - | 0.8579 | 85.79% |
| CYP3A4 inhibition | - | 0.6451 | 64.51% |
| CYP2C9 inhibition | - | 0.7231 | 72.31% |
| CYP2C19 inhibition | - | 0.5052 | 50.52% |
| CYP2D6 inhibition | - | 0.9016 | 90.16% |
| CYP1A2 inhibition | + | 0.6493 | 64.93% |
| CYP2C8 inhibition | + | 0.5466 | 54.66% |
| CYP inhibitory promiscuity | - | 0.9070 | 90.70% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8415 | 84.15% |
| Carcinogenicity (trinary) | Non-required | 0.6364 | 63.64% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.8961 | 89.61% |
| Skin irritation | - | 0.5393 | 53.93% |
| Skin corrosion | - | 0.9442 | 94.42% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5527 | 55.27% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6061 | 60.61% |
| skin sensitisation | - | 0.6411 | 64.11% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5527 | 55.27% |
| Acute Oral Toxicity (c) | III | 0.5288 | 52.88% |
| Estrogen receptor binding | + | 0.5740 | 57.40% |
| Androgen receptor binding | + | 0.6180 | 61.80% |
| Thyroid receptor binding | + | 0.6953 | 69.53% |
| Glucocorticoid receptor binding | + | 0.7431 | 74.31% |
| Aromatase binding | + | 0.6202 | 62.02% |
| PPAR gamma | + | 0.7590 | 75.90% |
| Honey bee toxicity | - | 0.9011 | 90.11% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9955 | 99.55% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.72% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.27% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.12% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.13% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.24% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.53% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.12% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.54% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.18% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.68% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.89% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.55% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.46% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 80.39% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.17% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.05% | 99.15% |
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 | 139583115 |
| LOTUS | LTS0172406 |
| wikiData | Q75052978 |