14-Hydroxy-6,11,15-trimethyl-2-methylidene-8,18-dioxatricyclo[13.2.1.05,9]octadeca-5,10-dien-7-one
| Internal ID | 54251bc8-1bfe-44bb-b740-7506a45dfceb |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 14-hydroxy-6,11,15-trimethyl-2-methylidene-8,18-dioxatricyclo[13.2.1.05,9]octadeca-5,10-dien-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O4/c1-12-5-8-18(21)20(4)10-9-16(24-20)13(2)6-7-15-14(3)19(22)23-17(15)11-12/h11,16-18,21H,2,5-10H2,1,3-4H3 |
| InChI Key | ZWUIONUUKVUPHT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.60 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 14-Hydroxy-6,11,15-trimethyl-2-methylidene-8,18-dioxatricyclo[13.2.1.05,9]octadeca-5,10-dien-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/14-hydroxy-61115-trimethyl-2-methylidene-818-dioxatricyclo1321059octadeca-510-dien-7-one.jpg "2D Structure of 14-Hydroxy-6,11,15-trimethyl-2-methylidene-8,18-dioxatricyclo[13.2.1.05,9]octadeca-5,10-dien-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | + | 0.7921 | 79.21% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7125 | 71.25% |
| OATP2B1 inhibitior | - | 0.8637 | 86.37% |
| OATP1B1 inhibitior | + | 0.8859 | 88.59% |
| OATP1B3 inhibitior | + | 0.8802 | 88.02% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5571 | 55.71% |
| BSEP inhibitior | - | 0.4584 | 45.84% |
| P-glycoprotein inhibitior | - | 0.6625 | 66.25% |
| P-glycoprotein substrate | - | 0.8161 | 81.61% |
| CYP3A4 substrate | + | 0.6465 | 64.65% |
| CYP2C9 substrate | - | 0.7943 | 79.43% |
| CYP2D6 substrate | - | 0.8593 | 85.93% |
| CYP3A4 inhibition | - | 0.7762 | 77.62% |
| CYP2C9 inhibition | - | 0.8425 | 84.25% |
| CYP2C19 inhibition | - | 0.7924 | 79.24% |
| CYP2D6 inhibition | - | 0.9426 | 94.26% |
| CYP1A2 inhibition | + | 0.5218 | 52.18% |
| CYP2C8 inhibition | - | 0.7071 | 70.71% |
| CYP inhibitory promiscuity | - | 0.9640 | 96.40% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4944 | 49.44% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.8293 | 82.93% |
| Skin irritation | + | 0.6258 | 62.58% |
| Skin corrosion | - | 0.9081 | 90.81% |
| Ames mutagenesis | - | 0.7673 | 76.73% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4798 | 47.98% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5783 | 57.83% |
| skin sensitisation | - | 0.8009 | 80.09% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.4690 | 46.90% |
| Acute Oral Toxicity (c) | III | 0.4834 | 48.34% |
| Estrogen receptor binding | + | 0.6232 | 62.32% |
| Androgen receptor binding | + | 0.5523 | 55.23% |
| Thyroid receptor binding | + | 0.5663 | 56.63% |
| Glucocorticoid receptor binding | + | 0.7336 | 73.36% |
| Aromatase binding | - | 0.4919 | 49.19% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8669 | 86.69% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9794 | 97.94% |
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 | 95.56% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.52% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.73% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.76% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.91% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.55% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.55% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.71% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.47% | 93.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.76% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162897886 |
| LOTUS | LTS0212855 |
| wikiData | Q105385242 |