5,10,14-Trimethyl-19-methylidene-4,9,17-trioxatetracyclo[14.3.0.03,5.08,10]nonadec-13-en-18-one
| Internal ID | 98724521-cfec-4f0e-b2f2-66a11853a56f |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 5,10,14-trimethyl-19-methylidene-4,9,17-trioxatetracyclo[14.3.0.03,5.08,10]nonadec-13-en-18-one |
| SMILES (Canonical) | CC1=CCCC2(C(O2)CCC3(C(O3)CC4C(C1)OC(=O)C4=C)C)C |
| SMILES (Isomeric) | CC1=CCCC2(C(O2)CCC3(C(O3)CC4C(C1)OC(=O)C4=C)C)C |
| InChI | InChI=1S/C20H28O4/c1-12-6-5-8-19(3)16(23-19)7-9-20(4)17(24-20)11-14-13(2)18(21)22-15(14)10-12/h6,14-17H,2,5,7-11H2,1,3-4H3 |
| InChI Key | BCPHHLXSAMEHSU-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) | 51.40 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5,10,14-Trimethyl-19-methylidene-4,9,17-trioxatetracyclo[14.3.0.03,5.08,10]nonadec-13-en-18-one](https://plantaedb.com/storage/docs/compounds/2023/11/51014-trimethyl-19-methylidene-4917-trioxatetracyclo14300350810nonadec-13-en-18-one.jpg "2D Structure of 5,10,14-Trimethyl-19-methylidene-4,9,17-trioxatetracyclo[14.3.0.03,5.08,10]nonadec-13-en-18-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | + | 0.7232 | 72.32% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5592 | 55.92% |
| OATP2B1 inhibitior | - | 0.8632 | 86.32% |
| OATP1B1 inhibitior | + | 0.9355 | 93.55% |
| OATP1B3 inhibitior | + | 0.9183 | 91.83% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.6119 | 61.19% |
| P-glycoprotein inhibitior | - | 0.6055 | 60.55% |
| P-glycoprotein substrate | - | 0.7995 | 79.95% |
| CYP3A4 substrate | + | 0.6201 | 62.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8455 | 84.55% |
| CYP3A4 inhibition | - | 0.7433 | 74.33% |
| CYP2C9 inhibition | - | 0.8780 | 87.80% |
| CYP2C19 inhibition | - | 0.8431 | 84.31% |
| CYP2D6 inhibition | - | 0.9401 | 94.01% |
| CYP1A2 inhibition | + | 0.8021 | 80.21% |
| CYP2C8 inhibition | - | 0.5976 | 59.76% |
| CYP inhibitory promiscuity | - | 0.9401 | 94.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5876 | 58.76% |
| Eye corrosion | - | 0.9779 | 97.79% |
| Eye irritation | - | 0.8472 | 84.72% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8997 | 89.97% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3626 | 36.26% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6211 | 62.11% |
| skin sensitisation | - | 0.6403 | 64.03% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7995 | 79.95% |
| Acute Oral Toxicity (c) | III | 0.6404 | 64.04% |
| Estrogen receptor binding | + | 0.8026 | 80.26% |
| Androgen receptor binding | + | 0.6214 | 62.14% |
| Thyroid receptor binding | + | 0.6649 | 66.49% |
| Glucocorticoid receptor binding | + | 0.8811 | 88.11% |
| Aromatase binding | + | 0.6949 | 69.49% |
| PPAR gamma | + | 0.7714 | 77.14% |
| Honey bee toxicity | - | 0.7870 | 78.70% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9896 | 98.96% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.79% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.64% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.47% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.23% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.19% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.07% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.94% | 96.61% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.48% | 99.23% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.95% | 86.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.06% | 93.40% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.90% | 97.14% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.00% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.89% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.79% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.97% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.49% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.42% | 90.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.23% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.52% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75066762 |
| LOTUS | LTS0101060 |
| wikiData | Q104923556 |