[(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-1-yl] acetate
| Internal ID | 72fae977-62e3-4238-ae49-7bbbaf03a6a9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Acylals |
| IUPAC Name | [(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O4/c1-14(2)8-6-10-16(4)18-13-12-15(3)9-7-11-19-20(18)22(25-17(5)23)26-21(19)24/h8-9,11,16,18,20,22H,6-7,10,12-13H2,1-5H3/b15-9+,19-11+/t16-,18+,20+,22+/m1/s1 |
| InChI Key | YFMNECJVGMKBNA-ASWUEVLJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O4 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/09e04730-8109-11ee-8e3b-eb76aacca687.jpg "2D Structure of [(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.8984 | 89.84% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6041 | 60.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9020 | 90.20% |
| OATP1B3 inhibitior | + | 0.8653 | 86.53% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9386 | 93.86% |
| P-glycoprotein inhibitior | + | 0.6803 | 68.03% |
| P-glycoprotein substrate | - | 0.7686 | 76.86% |
| CYP3A4 substrate | + | 0.5972 | 59.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9069 | 90.69% |
| CYP3A4 inhibition | - | 0.7617 | 76.17% |
| CYP2C9 inhibition | - | 0.5821 | 58.21% |
| CYP2C19 inhibition | - | 0.6685 | 66.85% |
| CYP2D6 inhibition | - | 0.8790 | 87.90% |
| CYP1A2 inhibition | + | 0.5935 | 59.35% |
| CYP2C8 inhibition | - | 0.8220 | 82.20% |
| CYP inhibitory promiscuity | - | 0.8157 | 81.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6455 | 64.55% |
| Eye corrosion | - | 0.8691 | 86.91% |
| Eye irritation | - | 0.8615 | 86.15% |
| Skin irritation | - | 0.6015 | 60.15% |
| Skin corrosion | - | 0.9373 | 93.73% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6717 | 67.17% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6035 | 60.35% |
| skin sensitisation | - | 0.7395 | 73.95% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5577 | 55.77% |
| Acute Oral Toxicity (c) | III | 0.6757 | 67.57% |
| Estrogen receptor binding | - | 0.6623 | 66.23% |
| Androgen receptor binding | + | 0.6637 | 66.37% |
| Thyroid receptor binding | - | 0.6086 | 60.86% |
| Glucocorticoid receptor binding | + | 0.6682 | 66.82% |
| Aromatase binding | - | 0.8269 | 82.69% |
| PPAR gamma | - | 0.4860 | 48.60% |
| Honey bee toxicity | - | 0.8483 | 84.83% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9971 | 99.71% |
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 | 96.23% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.32% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.67% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.80% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.08% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.72% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.68% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.33% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.36% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.12% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.99% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.87% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.85% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.32% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.18% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.01% | 95.89% |
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 | 162970327 |
| LOTUS | LTS0244750 |
| wikiData | Q105347682 |