[(1S,3Z)-3-[(5aR,7aS,11aS,11bR)-5a,8,8,11a-tetramethyl-4-oxo-2,6,7,7a,9,10,11,11b-octahydro-1H-naphtho[2,1-b]oxepin-3-ylidene]-1-(5-oxo-2H-furan-3-yl)propyl] acetate
| Internal ID | bf738ac6-6432-4c52-bf85-93153045ce65 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1S,3Z)-3-[(5aR,7aS,11aS,11bR)-5a,8,8,11a-tetramethyl-4-oxo-2,6,7,7a,9,10,11,11b-octahydro-1H-naphtho[2,1-b]oxepin-3-ylidene]-1-(5-oxo-2H-furan-3-yl)propyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38O6/c1-17(28)32-20(19-15-23(29)31-16-19)9-7-18-8-10-22-26(4)13-6-12-25(2,3)21(26)11-14-27(22,5)33-24(18)30/h7,15,20-22H,6,8-14,16H2,1-5H3/b18-7-/t20-,21-,22+,26-,27+/m0/s1 |
| InChI Key | BSARVZIOEONVEM-ZLAFZVFWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H38O6 |
| Molecular Weight | 458.60 g/mol |
| Exact Mass | 458.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.06 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1S,3Z)-3-[(5aR,7aS,11aS,11bR)-5a,8,8,11a-tetramethyl-4-oxo-2,6,7,7a,9,10,11,11b-octahydro-1H-naphtho[2,1-b]oxepin-3-ylidene]-1-(5-oxo-2H-furan-3-yl)propyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a596ae20-85e8-11ee-868d-59956309e5bd.jpg "2D Structure of [(1S,3Z)-3-[(5aR,7aS,11aS,11bR)-5a,8,8,11a-tetramethyl-4-oxo-2,6,7,7a,9,10,11,11b-octahydro-1H-naphtho[2,1-b]oxepin-3-ylidene]-1-(5-oxo-2H-furan-3-yl)propyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | - | 0.6999 | 69.99% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8236 | 82.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8526 | 85.26% |
| OATP1B3 inhibitior | + | 0.8873 | 88.73% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9873 | 98.73% |
| P-glycoprotein inhibitior | + | 0.8058 | 80.58% |
| P-glycoprotein substrate | - | 0.6343 | 63.43% |
| CYP3A4 substrate | + | 0.6874 | 68.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9122 | 91.22% |
| CYP3A4 inhibition | - | 0.8000 | 80.00% |
| CYP2C9 inhibition | - | 0.6277 | 62.77% |
| CYP2C19 inhibition | - | 0.8096 | 80.96% |
| CYP2D6 inhibition | - | 0.9289 | 92.89% |
| CYP1A2 inhibition | - | 0.7686 | 76.86% |
| CYP2C8 inhibition | + | 0.5995 | 59.95% |
| CYP inhibitory promiscuity | - | 0.7566 | 75.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5471 | 54.71% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9013 | 90.13% |
| Skin irritation | - | 0.6058 | 60.58% |
| Skin corrosion | - | 0.9319 | 93.19% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8308 | 83.08% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6077 | 60.77% |
| skin sensitisation | - | 0.8129 | 81.29% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6839 | 68.39% |
| Acute Oral Toxicity (c) | III | 0.4854 | 48.54% |
| Estrogen receptor binding | + | 0.8049 | 80.49% |
| Androgen receptor binding | + | 0.6917 | 69.17% |
| Thyroid receptor binding | + | 0.5642 | 56.42% |
| Glucocorticoid receptor binding | + | 0.8674 | 86.74% |
| Aromatase binding | + | 0.7070 | 70.70% |
| PPAR gamma | + | 0.6901 | 69.01% |
| Honey bee toxicity | - | 0.8113 | 81.13% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.37% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.21% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.16% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.36% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.22% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.31% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.06% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.38% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.12% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.85% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.28% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.15% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.78% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.17% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.20% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.94% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.46% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 44473860 |
| LOTUS | LTS0203758 |
| wikiData | Q104945133 |