[(2R,4S,5S,6S,9S)-2-hydroxy-6,9-dimethyl-3,12-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),13-dien-4-yl] acetate
| Internal ID | 61dd3285-3882-4d74-9761-ec81129ac85d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | [(2R,4S,5S,6S,9S)-2-hydroxy-6,9-dimethyl-3,12-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),13-dien-4-yl] acetate |
| SMILES (Canonical) | CC(C)C1C(C(=O)C2(C1(CCC3(CCC(=O)C4=COC2=C43)C)C)O)OC(=O)C |
| SMILES (Isomeric) | CC(C)[C@@H]1[C@@H](C(=O)[C@]2([C@]1(CC[C@]3(CCC(=O)C4=COC2=C43)C)C)O)OC(=O)C |
| InChI | InChI=1S/C22H28O6/c1-11(2)15-17(28-12(3)23)18(25)22(26)19-16-13(10-27-19)14(24)6-7-20(16,4)8-9-21(15,22)5/h10-11,15,17,26H,6-9H2,1-5H3/t15-,17+,20-,21+,22+/m1/s1 |
| InChI Key | SSTPXHMFLAIYCK-SBOLLCQGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H28O6 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 93.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.29 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(2R,4S,5S,6S,9S)-2-hydroxy-6,9-dimethyl-3,12-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),13-dien-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f4461a60-81d4-11ee-8dec-b9f127765ffe.jpg "2D Structure of [(2R,4S,5S,6S,9S)-2-hydroxy-6,9-dimethyl-3,12-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),13-dien-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9753 | 97.53% |
| Caco-2 | + | 0.6319 | 63.19% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8003 | 80.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9031 | 90.31% |
| OATP1B3 inhibitior | - | 0.2813 | 28.13% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7071 | 70.71% |
| BSEP inhibitior | - | 0.4545 | 45.45% |
| P-glycoprotein inhibitior | - | 0.5307 | 53.07% |
| P-glycoprotein substrate | - | 0.5905 | 59.05% |
| CYP3A4 substrate | + | 0.6598 | 65.98% |
| CYP2C9 substrate | + | 0.6070 | 60.70% |
| CYP2D6 substrate | - | 0.8612 | 86.12% |
| CYP3A4 inhibition | - | 0.7024 | 70.24% |
| CYP2C9 inhibition | - | 0.5633 | 56.33% |
| CYP2C19 inhibition | - | 0.5302 | 53.02% |
| CYP2D6 inhibition | - | 0.9568 | 95.68% |
| CYP1A2 inhibition | + | 0.6342 | 63.42% |
| CYP2C8 inhibition | - | 0.6401 | 64.01% |
| CYP inhibitory promiscuity | - | 0.9526 | 95.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6393 | 63.93% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9003 | 90.03% |
| Skin irritation | - | 0.6482 | 64.82% |
| Skin corrosion | - | 0.8923 | 89.23% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4711 | 47.11% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5175 | 51.75% |
| skin sensitisation | - | 0.8626 | 86.26% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6942 | 69.42% |
| Acute Oral Toxicity (c) | III | 0.3682 | 36.82% |
| Estrogen receptor binding | + | 0.5374 | 53.74% |
| Androgen receptor binding | + | 0.6287 | 62.87% |
| Thyroid receptor binding | + | 0.6201 | 62.01% |
| Glucocorticoid receptor binding | + | 0.7283 | 72.83% |
| Aromatase binding | + | 0.6554 | 65.54% |
| PPAR gamma | - | 0.4851 | 48.51% |
| Honey bee toxicity | - | 0.7667 | 76.67% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 | 96.92% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.46% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.01% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.50% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.34% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.62% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.72% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.45% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.26% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.16% | 99.23% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.99% | 93.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.82% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.35% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.52% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.78% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.23% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.67% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.38% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.37% | 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 | 163004573 |
| LOTUS | LTS0273491 |
| wikiData | Q105259901 |