5,9-Dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione
| Internal ID | 19b0b595-ca35-490a-8896-fc35489864cd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione |
| SMILES (Canonical) | CC1CCC=C(C(=O)CC(C2C=C(CC(=O)C1)C(=O)O2)C(C)C)C |
| SMILES (Isomeric) | CC1CCC=C(C(=O)CC(C2C=C(CC(=O)C1)C(=O)O2)C(C)C)C |
| InChI | InChI=1S/C20H28O4/c1-12(2)17-11-18(22)14(4)7-5-6-13(3)8-16(21)9-15-10-19(17)24-20(15)23/h7,10,12-13,17,19H,5-6,8-9,11H2,1-4H3 |
| InChI Key | CEQROOCLRKQPND-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) | 60.40 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5,9-Dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione](https://plantaedb.com/storage/docs/compounds/2023/11/59-dimethyl-12-propan-2-yl-14-oxabicyclo1121hexadeca-1168-diene-31015-trione.jpg "2D Structure of 5,9-Dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.7016 | 70.16% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7225 | 72.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9173 | 91.73% |
| OATP1B3 inhibitior | + | 0.9238 | 92.38% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7215 | 72.15% |
| P-glycoprotein inhibitior | - | 0.5908 | 59.08% |
| P-glycoprotein substrate | - | 0.7544 | 75.44% |
| CYP3A4 substrate | + | 0.5540 | 55.40% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8995 | 89.95% |
| CYP3A4 inhibition | - | 0.8138 | 81.38% |
| CYP2C9 inhibition | - | 0.8676 | 86.76% |
| CYP2C19 inhibition | - | 0.8533 | 85.33% |
| CYP2D6 inhibition | - | 0.9349 | 93.49% |
| CYP1A2 inhibition | + | 0.5633 | 56.33% |
| CYP2C8 inhibition | - | 0.7774 | 77.74% |
| CYP inhibitory promiscuity | - | 0.9395 | 93.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6551 | 65.51% |
| Eye corrosion | - | 0.9576 | 95.76% |
| Eye irritation | - | 0.9090 | 90.90% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6793 | 67.93% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.6764 | 67.64% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5408 | 54.08% |
| Acute Oral Toxicity (c) | III | 0.6059 | 60.59% |
| Estrogen receptor binding | - | 0.6531 | 65.31% |
| Androgen receptor binding | - | 0.6621 | 66.21% |
| Thyroid receptor binding | - | 0.6653 | 66.53% |
| Glucocorticoid receptor binding | - | 0.5428 | 54.28% |
| Aromatase binding | - | 0.7125 | 71.25% |
| PPAR gamma | + | 0.5357 | 53.57% |
| Honey bee toxicity | - | 0.7795 | 77.95% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.18% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.32% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 94.14% | 94.80% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.93% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.94% | 93.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.32% | 93.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.32% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.02% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.45% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.38% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.84% | 96.47% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.49% | 97.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.87% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.20% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74376491 |
| LOTUS | LTS0091210 |
| wikiData | Q104955954 |