(+)-applanatumol D
| Internal ID | 7920c060-1dc1-42e3-977c-b891991589da |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (1R,5R,8S,11R)-5-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-3,9-dioxatricyclo[6.3.0.01,5]undecane-4,10-dione |
| SMILES (Canonical) | C1CC2(C(=O)OCC23C1OC(=O)C3O)CC(=O)C4=C(C=CC(=C4)O)O |
| SMILES (Isomeric) | C1C[C@@]2(C(=O)OC[C@]23[C@H]1OC(=O)[C@@H]3O)CC(=O)C4=C(C=CC(=C4)O)O |
| InChI | InChI=1S/C17H16O8/c18-8-1-2-10(19)9(5-8)11(20)6-16-4-3-12-17(16,7-24-15(16)23)13(21)14(22)25-12/h1-2,5,12-13,18-19,21H,3-4,6-7H2/t12-,13-,16-,17+/m0/s1 |
| InChI Key | BKXWDIMPBHNMLN-MGBSGCIJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H16O8 |
| Molecular Weight | 348.30 g/mol |
| Exact Mass | 348.08451746 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.28 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9357 | 93.57% |
| Caco-2 | - | 0.8091 | 80.91% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.9009 | 90.09% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.8689 | 86.89% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7036 | 70.36% |
| P-glycoprotein inhibitior | - | 0.8568 | 85.68% |
| P-glycoprotein substrate | - | 0.5755 | 57.55% |
| CYP3A4 substrate | + | 0.5619 | 56.19% |
| CYP2C9 substrate | - | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8363 | 83.63% |
| CYP3A4 inhibition | - | 0.8898 | 88.98% |
| CYP2C9 inhibition | - | 0.7990 | 79.90% |
| CYP2C19 inhibition | - | 0.7611 | 76.11% |
| CYP2D6 inhibition | - | 0.9518 | 95.18% |
| CYP1A2 inhibition | - | 0.7571 | 75.71% |
| CYP2C8 inhibition | - | 0.5585 | 55.85% |
| CYP inhibitory promiscuity | - | 0.9569 | 95.69% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.5284 | 52.84% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.6862 | 68.62% |
| Skin irritation | - | 0.7742 | 77.42% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5985 | 59.85% |
| Micronuclear | - | 0.7482 | 74.82% |
| Hepatotoxicity | + | 0.5901 | 59.01% |
| skin sensitisation | - | 0.8538 | 85.38% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4690 | 46.90% |
| Acute Oral Toxicity (c) | III | 0.5734 | 57.34% |
| Estrogen receptor binding | + | 0.9409 | 94.09% |
| Androgen receptor binding | + | 0.7500 | 75.00% |
| Thyroid receptor binding | - | 0.5481 | 54.81% |
| Glucocorticoid receptor binding | + | 0.7940 | 79.40% |
| Aromatase binding | + | 0.6630 | 66.30% |
| PPAR gamma | + | 0.6573 | 65.73% |
| Honey bee toxicity | - | 0.8435 | 84.35% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9326 | 93.26% |
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 | 98.67% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.28% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.52% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.58% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.09% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.23% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.97% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.68% | 93.40% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.38% | 91.19% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.33% | 99.15% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.80% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.76% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.64% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.39% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139587516 |
| LOTUS | LTS0010275 |
| wikiData | Q77567942 |