(1S,3S,7Z,10R)-3,7,17,17-tetramethyl-15-oxatricyclo[8.5.2.013,16]heptadeca-7,13(16)-diene-5,14-dione
| Internal ID | f529cc1f-64ea-4ce0-8e61-884e5cb689a5 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (1S,3S,7Z,10R)-3,7,17,17-tetramethyl-15-oxatricyclo[8.5.2.013,16]heptadeca-7,13(16)-diene-5,14-dione |
| SMILES (Canonical) | CC1CC2C3=C(CCC(C3(C)C)CC=C(CC(=O)C1)C)C(=O)O2 |
| SMILES (Isomeric) | C[C@H]1C[C@H]2C3=C(CC[C@@H](C3(C)C)C/C=C(\CC(=O)C1)/C)C(=O)O2 |
| InChI | InChI=1S/C20H28O3/c1-12-5-6-14-7-8-16-18(20(14,3)4)17(23-19(16)22)11-13(2)10-15(21)9-12/h5,13-14,17H,6-11H2,1-4H3/b12-5-/t13-,14+,17+/m1/s1 |
| InChI Key | WRQUVVQKPFKTHV-KBRINNNTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,3S,7Z,10R)-3,7,17,17-tetramethyl-15-oxatricyclo[8.5.2.013,16]heptadeca-7,13(16)-diene-5,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1s3s7z10r-371717-tetramethyl-15-oxatricyclo85201316heptadeca-71316-diene-514-dione.jpg "2D Structure of (1S,3S,7Z,10R)-3,7,17,17-tetramethyl-15-oxatricyclo[8.5.2.013,16]heptadeca-7,13(16)-diene-5,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.7909 | 79.09% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7381 | 73.81% |
| OATP2B1 inhibitior | - | 0.8638 | 86.38% |
| OATP1B1 inhibitior | + | 0.9029 | 90.29% |
| OATP1B3 inhibitior | + | 0.9545 | 95.45% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | + | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5061 | 50.61% |
| P-glycoprotein inhibitior | - | 0.5800 | 58.00% |
| P-glycoprotein substrate | - | 0.7467 | 74.67% |
| CYP3A4 substrate | + | 0.6055 | 60.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8969 | 89.69% |
| CYP3A4 inhibition | - | 0.8570 | 85.70% |
| CYP2C9 inhibition | - | 0.8644 | 86.44% |
| CYP2C19 inhibition | - | 0.7223 | 72.23% |
| CYP2D6 inhibition | - | 0.9395 | 93.95% |
| CYP1A2 inhibition | - | 0.6783 | 67.83% |
| CYP2C8 inhibition | - | 0.7101 | 71.01% |
| CYP inhibitory promiscuity | - | 0.9095 | 90.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5708 | 57.08% |
| Eye corrosion | - | 0.9699 | 96.99% |
| Eye irritation | - | 0.9142 | 91.42% |
| Skin irritation | + | 0.5202 | 52.02% |
| Skin corrosion | - | 0.8974 | 89.74% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8028 | 80.28% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | + | 0.5066 | 50.66% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6310 | 63.10% |
| Acute Oral Toxicity (c) | III | 0.7342 | 73.42% |
| Estrogen receptor binding | + | 0.5704 | 57.04% |
| Androgen receptor binding | - | 0.5813 | 58.13% |
| Thyroid receptor binding | + | 0.5697 | 56.97% |
| Glucocorticoid receptor binding | + | 0.7526 | 75.26% |
| Aromatase binding | - | 0.6543 | 65.43% |
| PPAR gamma | + | 0.5484 | 54.84% |
| Honey bee toxicity | - | 0.7148 | 71.48% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9898 | 98.98% |
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 | 96.09% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.01% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.19% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.23% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.23% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.26% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.82% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.27% | 100.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.97% | 96.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.11% | 86.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.83% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.82% | 93.56% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.59% | 97.63% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 80.33% | 88.84% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.31% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163017406 |
| LOTUS | LTS0148841 |
| wikiData | Q105311523 |