(-)-applanatumol Q
| Internal ID | 66ffac7d-865b-4918-b715-47e0e625a791 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | methyl (2R,5R)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-5-(1-hydroxypropan-2-yl)oxolane-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22O7/c1-10(9-18)15-5-6-17(24-15,16(22)23-2)8-14(21)12-7-11(19)3-4-13(12)20/h3-4,7,10,15,18-20H,5-6,8-9H2,1-2H3/t10?,15-,17-/m1/s1 |
| InChI Key | LSZVUGCMASOQBS-AVJGDSSSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H22O7 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| RefChem:67712 |
| CHEBI:214886 |
| methyl (2R,5R)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-5-(1-hydroxypropan-2-yl)oxolane-2-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9058 | 90.58% |
| Caco-2 | + | 0.5962 | 59.62% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8887 | 88.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8952 | 89.52% |
| OATP1B3 inhibitior | + | 0.9284 | 92.84% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5335 | 53.35% |
| P-glycoprotein inhibitior | - | 0.8189 | 81.89% |
| P-glycoprotein substrate | - | 0.6263 | 62.63% |
| CYP3A4 substrate | + | 0.5752 | 57.52% |
| CYP2C9 substrate | + | 0.6171 | 61.71% |
| CYP2D6 substrate | - | 0.8702 | 87.02% |
| CYP3A4 inhibition | + | 0.5598 | 55.98% |
| CYP2C9 inhibition | - | 0.7704 | 77.04% |
| CYP2C19 inhibition | - | 0.7825 | 78.25% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.5786 | 57.86% |
| CYP2C8 inhibition | + | 0.4681 | 46.81% |
| CYP inhibitory promiscuity | - | 0.8362 | 83.62% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6641 | 66.41% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.8901 | 89.01% |
| Skin irritation | - | 0.7571 | 75.71% |
| Skin corrosion | - | 0.9584 | 95.84% |
| Ames mutagenesis | - | 0.6840 | 68.40% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5676 | 56.76% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6571 | 65.71% |
| skin sensitisation | - | 0.8892 | 88.92% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5617 | 56.17% |
| Acute Oral Toxicity (c) | III | 0.4348 | 43.48% |
| Estrogen receptor binding | + | 0.8009 | 80.09% |
| Androgen receptor binding | + | 0.7400 | 74.00% |
| Thyroid receptor binding | + | 0.5591 | 55.91% |
| Glucocorticoid receptor binding | + | 0.7685 | 76.85% |
| Aromatase binding | + | 0.6615 | 66.15% |
| PPAR gamma | + | 0.5750 | 57.50% |
| Honey bee toxicity | - | 0.8450 | 84.50% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7038 | 70.38% |
| Fish aquatic toxicity | + | 0.9652 | 96.52% |
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 | 99.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.78% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.04% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.07% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.21% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.56% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.24% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.03% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.68% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.74% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.62% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.36% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.05% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.94% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.64% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.53% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.19% | 94.00% |
| CHEMBL4973 | P43004 | Excitatory amino acid transporter 2 | 81.02% | 98.75% |
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 | 132542827 |
| LOTUS | LTS0063674 |
| wikiData | Q105156867 |