Phomalactone deriv. III
| Internal ID | 11e56b78-96a1-4f15-98e6-563c6b37b15e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (E)-3-[(2S,3S)-3-[(2E,4E)-11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O7/c1-15(6-4-5-7-17(3)23)14-16(2)8-12-21(26)29-19-10-13-22(27)28-18(19)9-11-20(24)25/h8-15,17-19,23H,4-7H2,1-3H3,(H,24,25)/b11-9+,12-8+,16-14+/t15?,17?,18-,19-/m0/s1 |
| InChI Key | JDUDUAQYAOKPNE-LGFSKDTGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O7 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8421 | 84.21% |
| Caco-2 | - | 0.7168 | 71.68% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8122 | 81.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8875 | 88.75% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5568 | 55.68% |
| P-glycoprotein inhibitior | - | 0.4568 | 45.68% |
| P-glycoprotein substrate | - | 0.5735 | 57.35% |
| CYP3A4 substrate | + | 0.6370 | 63.70% |
| CYP2C9 substrate | - | 0.8209 | 82.09% |
| CYP2D6 substrate | - | 0.9100 | 91.00% |
| CYP3A4 inhibition | - | 0.7028 | 70.28% |
| CYP2C9 inhibition | - | 0.9064 | 90.64% |
| CYP2C19 inhibition | - | 0.7524 | 75.24% |
| CYP2D6 inhibition | - | 0.8731 | 87.31% |
| CYP1A2 inhibition | - | 0.8820 | 88.20% |
| CYP2C8 inhibition | - | 0.7500 | 75.00% |
| CYP inhibitory promiscuity | - | 0.9263 | 92.63% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.7240 | 72.40% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9655 | 96.55% |
| Skin irritation | - | 0.6010 | 60.10% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7414 | 74.14% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8111 | 81.11% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8149 | 81.49% |
| Acute Oral Toxicity (c) | III | 0.5871 | 58.71% |
| Estrogen receptor binding | + | 0.6775 | 67.75% |
| Androgen receptor binding | - | 0.6691 | 66.91% |
| Thyroid receptor binding | - | 0.5420 | 54.20% |
| Glucocorticoid receptor binding | - | 0.4792 | 47.92% |
| Aromatase binding | - | 0.7195 | 71.95% |
| PPAR gamma | - | 0.5725 | 57.25% |
| Honey bee toxicity | - | 0.8245 | 82.45% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9347 | 93.47% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.32% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.89% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.44% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.02% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.23% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.01% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.11% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.98% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.57% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.75% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.99% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.21% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.83% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.48% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10787508 |
| LOTUS | LTS0158299 |
| wikiData | Q75062518 |