(+)-applanatumol I
| Internal ID | 7acc844e-38f3-4307-847c-b9f3379b2487 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (3aR,6R,6aS)-3a-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6-hydroxy-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16O8/c17-8-1-2-10(18)9(5-8)11(19)6-15-4-3-12(20)16(15,13(21)22)7-24-14(15)23/h1-2,5,12,17-18,20H,3-4,6-7H2,(H,21,22)/t12-,15+,16-/m1/s1 |
| InChI Key | QNPQAWMNRANZDV-UHOFOFEASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H16O8 |
| Molecular Weight | 336.29 g/mol |
| Exact Mass | 336.08451746 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9412 | 94.12% |
| Caco-2 | - | 0.8073 | 80.73% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8281 | 82.81% |
| OATP2B1 inhibitior | - | 0.7187 | 71.87% |
| OATP1B1 inhibitior | + | 0.9019 | 90.19% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8292 | 82.92% |
| BSEP inhibitior | - | 0.8006 | 80.06% |
| P-glycoprotein inhibitior | - | 0.9311 | 93.11% |
| P-glycoprotein substrate | - | 0.6692 | 66.92% |
| CYP3A4 substrate | + | 0.5257 | 52.57% |
| CYP2C9 substrate | + | 0.6034 | 60.34% |
| CYP2D6 substrate | - | 0.8519 | 85.19% |
| CYP3A4 inhibition | - | 0.8898 | 88.98% |
| CYP2C9 inhibition | - | 0.8792 | 87.92% |
| CYP2C19 inhibition | - | 0.8287 | 82.87% |
| CYP2D6 inhibition | - | 0.9376 | 93.76% |
| CYP1A2 inhibition | - | 0.8554 | 85.54% |
| CYP2C8 inhibition | + | 0.4513 | 45.13% |
| CYP inhibitory promiscuity | - | 0.9486 | 94.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6298 | 62.98% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | + | 0.5849 | 58.49% |
| Skin irritation | - | 0.7526 | 75.26% |
| Skin corrosion | - | 0.9453 | 94.53% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7057 | 70.57% |
| Micronuclear | - | 0.7441 | 74.41% |
| Hepatotoxicity | + | 0.5285 | 52.85% |
| skin sensitisation | - | 0.8618 | 86.18% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6457 | 64.57% |
| Acute Oral Toxicity (c) | III | 0.5726 | 57.26% |
| Estrogen receptor binding | + | 0.9047 | 90.47% |
| Androgen receptor binding | + | 0.6933 | 69.33% |
| Thyroid receptor binding | - | 0.5362 | 53.62% |
| Glucocorticoid receptor binding | + | 0.7353 | 73.53% |
| Aromatase binding | + | 0.6384 | 63.84% |
| PPAR gamma | + | 0.7169 | 71.69% |
| Honey bee toxicity | - | 0.9202 | 92.02% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9206 | 92.06% |
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 | 98.39% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.58% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.13% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.11% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.95% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.64% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.19% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.29% | 99.15% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.73% | 90.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.34% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.92% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.04% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.75% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.96% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.26% | 91.07% |
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 | 139583735 |
| LOTUS | LTS0267518 |
| wikiData | Q75066906 |