(1R,11Z,14S,19R)-19-hydroxy-11,15-dimethyl-14-(3-methylbut-2-enyl)-9-oxatetracyclo[12.3.1.11,4.03,8]nonadeca-3,5,7,11,15-pentaene-2,17,18-trione
| Internal ID | 3dbea584-63a5-4f70-8d1f-fb2940802a44 |
| Taxonomy | Benzenoids > Indanes > Indanones |
| IUPAC Name | (1R,11Z,14S,19R)-19-hydroxy-11,15-dimethyl-14-(3-methylbut-2-enyl)-9-oxatetracyclo[12.3.1.11,4.03,8]nonadeca-3,5,7,11,15-pentaene-2,17,18-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H26O5/c1-14(2)8-10-24-11-9-15(3)13-30-18-7-5-6-17-20(18)22(28)25(21(17)27,23(24)29)19(26)12-16(24)4/h5-9,12,21,27H,10-11,13H2,1-4H3/b15-9-/t21-,24+,25-/m1/s1 |
| InChI Key | BZRFHSYEMGWQQT-FPMRAURLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H26O5 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 4.07 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1R,11Z,14S,19R)-19-hydroxy-11,15-dimethyl-14-(3-methylbut-2-enyl)-9-oxatetracyclo[12.3.1.11,4.03,8]nonadeca-3,5,7,11,15-pentaene-2,17,18-trione](https://plantaedb.com/storage/docs/compounds/2023/11/cc32a680-8621-11ee-a95a-8344eb386d5e.jpg "2D Structure of (1R,11Z,14S,19R)-19-hydroxy-11,15-dimethyl-14-(3-methylbut-2-enyl)-9-oxatetracyclo[12.3.1.11,4.03,8]nonadeca-3,5,7,11,15-pentaene-2,17,18-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.7904 | 79.04% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8084 | 80.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8922 | 89.22% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7396 | 73.96% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6573 | 65.73% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.8152 | 81.52% |
| CYP3A4 inhibition | - | 0.7579 | 75.79% |
| CYP2C9 inhibition | + | 0.7909 | 79.09% |
| CYP2C19 inhibition | + | 0.6722 | 67.22% |
| CYP2D6 inhibition | - | 0.8476 | 84.76% |
| CYP1A2 inhibition | + | 0.8700 | 87.00% |
| CYP2C8 inhibition | + | 0.4763 | 47.63% |
| CYP inhibitory promiscuity | + | 0.6957 | 69.57% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.6217 | 62.17% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.8309 | 83.09% |
| Skin irritation | - | 0.7083 | 70.83% |
| Skin corrosion | - | 0.9436 | 94.36% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4612 | 46.12% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6552 | 65.52% |
| skin sensitisation | - | 0.6333 | 63.33% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.8323 | 83.23% |
| Acute Oral Toxicity (c) | III | 0.5545 | 55.45% |
| Estrogen receptor binding | + | 0.7601 | 76.01% |
| Androgen receptor binding | + | 0.6666 | 66.66% |
| Thyroid receptor binding | + | 0.5869 | 58.69% |
| Glucocorticoid receptor binding | + | 0.7728 | 77.28% |
| Aromatase binding | + | 0.6155 | 61.55% |
| PPAR gamma | + | 0.8073 | 80.73% |
| Honey bee toxicity | - | 0.8437 | 84.37% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.40% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.38% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.00% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.80% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.29% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.19% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.33% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.24% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.40% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.31% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.17% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.90% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.84% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.95% | 97.21% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.81% | 88.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.24% | 95.89% |
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 | 20704491 |
| LOTUS | LTS0035716 |
| wikiData | Q104950650 |