(1R,2S,3Z,5E,7R,14S,15S,16R,20R)-11-hydroxy-2,7,16,18-tetramethyl-8-oxatricyclo[12.8.0.015,20]docosa-3,5,17,21-tetraene-9,13-dione
| Internal ID | 51988a2b-20a6-498d-8256-4fc0abe11e38 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,2S,3Z,5E,7R,14S,15S,16R,20R)-11-hydroxy-2,7,16,18-tetramethyl-8-oxatricyclo[12.8.0.015,20]docosa-3,5,17,21-tetraene-9,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34O4/c1-15-11-17(3)24-19(12-15)9-10-21-16(2)7-5-6-8-18(4)29-23(28)14-20(26)13-22(27)25(21)24/h5-11,16-21,24-26H,12-14H2,1-4H3/b7-5-,8-6+/t16-,17-,18+,19-,20?,21+,24-,25+/m0/s1 |
| InChI Key | SRCLLXWLXDWBMK-TWBMIHNTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H34O4 |
| Molecular Weight | 398.50 g/mol |
| Exact Mass | 398.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.41 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3Z,5E,7R,14S,15S,16R,20R)-11-hydroxy-2,7,16,18-tetramethyl-8-oxatricyclo[12.8.0.015,20]docosa-3,5,17,21-tetraene-9,13-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5132cd80-85a0-11ee-b5d5-5bc63c08bb92.jpg "2D Structure of (1R,2S,3Z,5E,7R,14S,15S,16R,20R)-11-hydroxy-2,7,16,18-tetramethyl-8-oxatricyclo[12.8.0.015,20]docosa-3,5,17,21-tetraene-9,13-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | + | 0.6078 | 60.78% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5256 | 52.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8527 | 85.27% |
| OATP1B3 inhibitior | + | 0.9607 | 96.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6659 | 66.59% |
| P-glycoprotein inhibitior | + | 0.6999 | 69.99% |
| P-glycoprotein substrate | - | 0.7333 | 73.33% |
| CYP3A4 substrate | + | 0.5890 | 58.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8688 | 86.88% |
| CYP3A4 inhibition | - | 0.6945 | 69.45% |
| CYP2C9 inhibition | - | 0.9298 | 92.98% |
| CYP2C19 inhibition | - | 0.9331 | 93.31% |
| CYP2D6 inhibition | - | 0.9532 | 95.32% |
| CYP1A2 inhibition | - | 0.8750 | 87.50% |
| CYP2C8 inhibition | - | 0.7444 | 74.44% |
| CYP inhibitory promiscuity | - | 0.9440 | 94.40% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9113 | 91.13% |
| Carcinogenicity (trinary) | Non-required | 0.4152 | 41.52% |
| Eye corrosion | - | 0.9698 | 96.98% |
| Eye irritation | - | 0.9828 | 98.28% |
| Skin irritation | - | 0.5574 | 55.74% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | + | 0.5326 | 53.26% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7949 | 79.49% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.6540 | 65.40% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7614 | 76.14% |
| Acute Oral Toxicity (c) | III | 0.4635 | 46.35% |
| Estrogen receptor binding | + | 0.6358 | 63.58% |
| Androgen receptor binding | + | 0.6137 | 61.37% |
| Thyroid receptor binding | - | 0.6278 | 62.78% |
| Glucocorticoid receptor binding | + | 0.7221 | 72.21% |
| Aromatase binding | - | 0.6037 | 60.37% |
| PPAR gamma | - | 0.5857 | 58.57% |
| Honey bee toxicity | - | 0.8419 | 84.19% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8954 | 89.54% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.81% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.79% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.32% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.29% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.05% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.24% | 86.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.99% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.68% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.78% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.50% | 96.09% |
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 | 163190646 |
| LOTUS | LTS0110899 |
| wikiData | Q105258909 |