Atranone S
| Internal ID | d9665a76-f7ba-4373-b8e9-fc799da8c9d7 |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | (1R,4E,8S,9R,10E,14S)-8-[(1S)-1-hydroxyethyl]-1-(hydroxymethyl)-4,11-dimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O5/c1-13(2)17-11-20(27)24(12-25)9-8-15(4)22-18(10-14(3)6-7-19(17)24)21(16(5)26)23(28)29-22/h10-11,13,16,18-19,21,25-26H,6-9,12H2,1-5H3/b14-10+,22-15+/t16-,18+,19-,21+,24-/m0/s1 |
| InChI Key | OGQJKDBMOPJLJD-IAVGWBPFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H34O5 |
| Molecular Weight | 402.50 g/mol |
| Exact Mass | 402.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.71 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEMBL4589776 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9805 | 98.05% |
| Caco-2 | + | 0.5793 | 57.93% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8111 | 81.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8469 | 84.69% |
| OATP1B3 inhibitior | + | 0.8994 | 89.94% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | + | 0.5819 | 58.19% |
| BSEP inhibitior | + | 0.7744 | 77.44% |
| P-glycoprotein inhibitior | - | 0.6361 | 63.61% |
| P-glycoprotein substrate | - | 0.6138 | 61.38% |
| CYP3A4 substrate | + | 0.6284 | 62.84% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.8972 | 89.72% |
| CYP3A4 inhibition | - | 0.5065 | 50.65% |
| CYP2C9 inhibition | - | 0.6520 | 65.20% |
| CYP2C19 inhibition | - | 0.8593 | 85.93% |
| CYP2D6 inhibition | - | 0.9269 | 92.69% |
| CYP1A2 inhibition | - | 0.5186 | 51.86% |
| CYP2C8 inhibition | - | 0.6716 | 67.16% |
| CYP inhibitory promiscuity | - | 0.8489 | 84.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4929 | 49.29% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.9438 | 94.38% |
| Skin irritation | - | 0.5198 | 51.98% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5386 | 53.86% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5649 | 56.49% |
| skin sensitisation | - | 0.8365 | 83.65% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6621 | 66.21% |
| Acute Oral Toxicity (c) | III | 0.5732 | 57.32% |
| Estrogen receptor binding | + | 0.6873 | 68.73% |
| Androgen receptor binding | + | 0.6496 | 64.96% |
| Thyroid receptor binding | + | 0.5550 | 55.50% |
| Glucocorticoid receptor binding | + | 0.8368 | 83.68% |
| Aromatase binding | + | 0.5683 | 56.83% |
| PPAR gamma | + | 0.5869 | 58.69% |
| Honey bee toxicity | - | 0.7873 | 78.73% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.20% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.63% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.87% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.09% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.55% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.43% | 95.89% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 92.10% | 91.38% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.09% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.81% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.16% | 91.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.01% | 95.89% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 85.52% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.45% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.43% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.99% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.49% | 90.17% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 81.98% | 96.33% |
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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| PubChem | 145721052 |
| LOTUS | LTS0252955 |
| wikiData | Q105191776 |