(5S,8E,12R,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione
| Internal ID | 5ef4771c-8b7a-44e5-aec3-ae5ddbb62138 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (5S,8E,12R,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione |
| SMILES (Canonical) | CC1CCC=C(CCC(C2C=C(CC(=O)C1)C(=O)O2)C(C)C)C |
| SMILES (Isomeric) | C[C@H]1CC/C=C(/CC[C@@H]([C@@H]2C=C(CC(=O)C1)C(=O)O2)C(C)C)\C |
| InChI | InChI=1S/C20H30O3/c1-13(2)18-9-8-14(3)6-5-7-15(4)10-17(21)11-16-12-19(18)23-20(16)22/h6,12-13,15,18-19H,5,7-11H2,1-4H3/b14-6+/t15-,18+,19-/m0/s1 |
| InChI Key | RNHBMSIUCQRLPS-PXOVTVAASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.62 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (5S,8E,12R,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5s8e12r13r-59-dimethyl-12-propan-2-yl-14-oxabicyclo1121hexadeca-1168-diene-315-dione.jpg "2D Structure of (5S,8E,12R,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.7245 | 72.45% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6714 | 67.14% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.9216 | 92.16% |
| OATP1B3 inhibitior | + | 0.9495 | 94.95% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.6146 | 61.46% |
| P-glycoprotein inhibitior | - | 0.6075 | 60.75% |
| P-glycoprotein substrate | - | 0.7800 | 78.00% |
| CYP3A4 substrate | + | 0.5527 | 55.27% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8995 | 89.95% |
| CYP3A4 inhibition | - | 0.8758 | 87.58% |
| CYP2C9 inhibition | - | 0.8394 | 83.94% |
| CYP2C19 inhibition | - | 0.7465 | 74.65% |
| CYP2D6 inhibition | - | 0.9299 | 92.99% |
| CYP1A2 inhibition | + | 0.5250 | 52.50% |
| CYP2C8 inhibition | - | 0.7509 | 75.09% |
| CYP inhibitory promiscuity | - | 0.9332 | 93.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6292 | 62.92% |
| Eye corrosion | - | 0.9064 | 90.64% |
| Eye irritation | - | 0.8775 | 87.75% |
| Skin irritation | - | 0.5429 | 54.29% |
| Skin corrosion | - | 0.9326 | 93.26% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7887 | 78.87% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.5697 | 56.97% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4743 | 47.43% |
| Acute Oral Toxicity (c) | III | 0.6792 | 67.92% |
| Estrogen receptor binding | - | 0.6494 | 64.94% |
| Androgen receptor binding | - | 0.5414 | 54.14% |
| Thyroid receptor binding | - | 0.6409 | 64.09% |
| Glucocorticoid receptor binding | + | 0.5607 | 56.07% |
| Aromatase binding | - | 0.6898 | 68.98% |
| PPAR gamma | - | 0.5629 | 56.29% |
| Honey bee toxicity | - | 0.8202 | 82.02% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9830 | 98.30% |
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 | 95.89% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.22% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.81% | 96.47% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.56% | 94.80% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.37% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.62% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.47% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.79% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.37% | 93.40% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.28% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.20% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.56% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.18% | 89.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.97% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162851998 |
| LOTUS | LTS0235494 |
| wikiData | Q105241327 |