Atranone Q
| Internal ID | cbbfd560-ec1f-40b3-ac1b-42bdd5a1d0da |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (1S,3S,4E,6S,8R,11R)-3-hydroxy-4,8,11-trimethyl-6-(2-oxopropyl)-15-propan-2-yl-12-oxabicyclo[9.4.0]pentadeca-4,14-diene-7,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H34O5/c1-13(2)18-11-21(26)28-23(6)8-7-14(3)22(27)17(10-16(5)24)9-15(4)20(25)12-19(18)23/h9,11,13-14,17,19-20,25H,7-8,10,12H2,1-6H3/b15-9+/t14-,17-,19+,20+,23-/m1/s1 |
| InChI Key | DBYUXSBRACONCI-MNSYTRPTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H34O5 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.79 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL4461177 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9796 | 97.96% |
| Caco-2 | + | 0.6811 | 68.11% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7698 | 76.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8290 | 82.90% |
| OATP1B3 inhibitior | + | 0.9504 | 95.04% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.5539 | 55.39% |
| P-glycoprotein inhibitior | - | 0.4547 | 45.47% |
| P-glycoprotein substrate | + | 0.5477 | 54.77% |
| CYP3A4 substrate | + | 0.6488 | 64.88% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8940 | 89.40% |
| CYP3A4 inhibition | - | 0.5219 | 52.19% |
| CYP2C9 inhibition | - | 0.9480 | 94.80% |
| CYP2C19 inhibition | - | 0.9600 | 96.00% |
| CYP2D6 inhibition | - | 0.9534 | 95.34% |
| CYP1A2 inhibition | - | 0.8884 | 88.84% |
| CYP2C8 inhibition | - | 0.6919 | 69.19% |
| CYP inhibitory promiscuity | - | 0.9766 | 97.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7484 | 74.84% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9380 | 93.80% |
| Skin irritation | + | 0.5832 | 58.32% |
| Skin corrosion | - | 0.9300 | 93.00% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4156 | 41.56% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5984 | 59.84% |
| skin sensitisation | - | 0.5748 | 57.48% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7059 | 70.59% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7733 | 77.33% |
| Acute Oral Toxicity (c) | III | 0.7406 | 74.06% |
| Estrogen receptor binding | + | 0.7517 | 75.17% |
| Androgen receptor binding | + | 0.5264 | 52.64% |
| Thyroid receptor binding | + | 0.6490 | 64.90% |
| Glucocorticoid receptor binding | + | 0.8311 | 83.11% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5947 | 59.47% |
| Honey bee toxicity | - | 0.8026 | 80.26% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9724 | 97.24% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.95% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.57% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.21% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.86% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.87% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.80% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.10% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.58% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.40% | 94.80% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.05% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.54% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.31% | 93.04% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.31% | 89.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.04% | 96.47% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.43% | 86.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.91% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.62% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.14% | 99.23% |
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 | 145721050 |
| LOTUS | LTS0106502 |
| wikiData | Q104975038 |