9-Hydroxy-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-10,13-diene-3,17-dione
| Internal ID | ca297870-cac6-4878-9a20-97d2a8960494 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 9-hydroxy-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-10,13-diene-3,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O5/c1-12-6-5-8-19(3,23)9-7-17-20(4,25-17)16(21)11-14-13(2)18(22)24-15(14)10-12/h5,8,10,14-15,17,23H,2,6-7,9,11H2,1,3-4H3 |
| InChI Key | NTIKLJYWIVBJQI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 9-Hydroxy-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-10,13-diene-3,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/344c7390-8480-11ee-8c25-3f312fa44107.jpg "2D Structure of 9-Hydroxy-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-10,13-diene-3,17-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9747 | 97.47% |
| Caco-2 | + | 0.5390 | 53.90% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5858 | 58.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8721 | 87.21% |
| OATP1B3 inhibitior | + | 0.8545 | 85.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6592 | 65.92% |
| BSEP inhibitior | + | 0.7192 | 71.92% |
| P-glycoprotein inhibitior | - | 0.6807 | 68.07% |
| P-glycoprotein substrate | - | 0.7739 | 77.39% |
| CYP3A4 substrate | + | 0.6666 | 66.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8863 | 88.63% |
| CYP3A4 inhibition | - | 0.6473 | 64.73% |
| CYP2C9 inhibition | - | 0.8074 | 80.74% |
| CYP2C19 inhibition | - | 0.8270 | 82.70% |
| CYP2D6 inhibition | - | 0.9446 | 94.46% |
| CYP1A2 inhibition | - | 0.5176 | 51.76% |
| CYP2C8 inhibition | + | 0.4762 | 47.62% |
| CYP inhibitory promiscuity | - | 0.9760 | 97.60% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4739 | 47.39% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9314 | 93.14% |
| Skin irritation | + | 0.5401 | 54.01% |
| Skin corrosion | - | 0.8493 | 84.93% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6481 | 64.81% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.8017 | 80.17% |
| skin sensitisation | - | 0.7853 | 78.53% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7141 | 71.41% |
| Acute Oral Toxicity (c) | III | 0.4288 | 42.88% |
| Estrogen receptor binding | + | 0.7193 | 71.93% |
| Androgen receptor binding | - | 0.5273 | 52.73% |
| Thyroid receptor binding | + | 0.6258 | 62.58% |
| Glucocorticoid receptor binding | + | 0.8114 | 81.14% |
| Aromatase binding | + | 0.6167 | 61.67% |
| PPAR gamma | + | 0.6075 | 60.75% |
| Honey bee toxicity | - | 0.8376 | 83.76% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9567 | 95.67% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.62% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.99% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.99% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.93% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.09% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.17% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.64% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.19% | 100.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.96% | 96.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.67% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.63% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.57% | 89.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.32% | 97.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.18% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.95% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.93% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.59% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.71% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.06% | 92.94% |
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 | 189234 |
| LOTUS | LTS0274999 |
| wikiData | Q105185466 |