(-)-applanatumol H
| Internal ID | 7cdf13e9-a11d-4e3e-87d8-334c94dd0ce5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (3aS,6S,6aR)-3a-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6-hydroxy-6a-(hydroxymethyl)-1,4,5,6-tetrahydrocyclopenta[c]furan-3-one |
| SMILES (Canonical) | C1CC2(C(=O)OCC2(C1O)CO)CC(=O)C3=C(C=CC(=C3)O)O |
| SMILES (Isomeric) | C1C[C@]2(C(=O)OC[C@]2([C@H]1O)CO)CC(=O)C3=C(C=CC(=C3)O)O |
| InChI | InChI=1S/C16H18O7/c17-7-16-8-23-14(22)15(16,4-3-13(16)21)6-12(20)10-5-9(18)1-2-11(10)19/h1-2,5,13,17-19,21H,3-4,6-8H2/t13-,15+,16-/m0/s1 |
| InChI Key | VPMBQAULVONHEM-IMJJTQAJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H18O7 |
| Molecular Weight | 322.31 g/mol |
| Exact Mass | 322.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.35 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9177 | 91.77% |
| Caco-2 | - | 0.8236 | 82.36% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7645 | 76.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8789 | 87.89% |
| OATP1B3 inhibitior | + | 0.9474 | 94.74% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7714 | 77.14% |
| P-glycoprotein inhibitior | - | 0.9370 | 93.70% |
| P-glycoprotein substrate | - | 0.6901 | 69.01% |
| CYP3A4 substrate | + | 0.5350 | 53.50% |
| CYP2C9 substrate | - | 0.5820 | 58.20% |
| CYP2D6 substrate | - | 0.8412 | 84.12% |
| CYP3A4 inhibition | - | 0.8984 | 89.84% |
| CYP2C9 inhibition | - | 0.8839 | 88.39% |
| CYP2C19 inhibition | - | 0.8122 | 81.22% |
| CYP2D6 inhibition | - | 0.9327 | 93.27% |
| CYP1A2 inhibition | - | 0.8363 | 83.63% |
| CYP2C8 inhibition | - | 0.6377 | 63.77% |
| CYP inhibitory promiscuity | - | 0.9372 | 93.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6049 | 60.49% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | + | 0.5965 | 59.65% |
| Skin irritation | - | 0.7776 | 77.76% |
| Skin corrosion | - | 0.9542 | 95.42% |
| Ames mutagenesis | - | 0.6840 | 68.40% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5393 | 53.93% |
| Micronuclear | - | 0.7541 | 75.41% |
| Hepatotoxicity | + | 0.5776 | 57.76% |
| skin sensitisation | - | 0.8773 | 87.73% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5607 | 56.07% |
| Acute Oral Toxicity (c) | III | 0.5751 | 57.51% |
| Estrogen receptor binding | + | 0.9259 | 92.59% |
| Androgen receptor binding | + | 0.7243 | 72.43% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7628 | 76.28% |
| Aromatase binding | + | 0.7492 | 74.92% |
| PPAR gamma | + | 0.7754 | 77.54% |
| Honey bee toxicity | - | 0.8981 | 89.81% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.8407 | 84.07% |
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 | 98.84% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.28% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.10% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.01% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.78% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.53% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.23% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.80% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.23% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.75% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.91% | 99.15% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.76% | 90.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.30% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.11% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132542817 |
| LOTUS | LTS0138866 |
| wikiData | Q105290865 |