Methyl 2-[14-acetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate
| Internal ID | 1a0d8e49-974f-4833-925a-9a1745496b2e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | methyl 2-[14-acetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H36O9/c1-15(30)37-25-26(2,3)20(12-21(31)35-6)28(5)18-7-9-27(4)19(17(18)13-29(25,34)24(28)33)11-22(32)38-23(27)16-8-10-36-14-16/h8,10,13-14,18-20,23,25,34H,7,9,11-12H2,1-6H3 |
| InChI Key | ODHSWYNEXJIJEI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H36O9 |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[14-acetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7ebc7b80-8638-11ee-b4df-7f97c1e48614.jpg "2D Structure of Methyl 2-[14-acetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | - | 0.7461 | 74.61% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7986 | 79.86% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | - | 0.7739 | 77.39% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9192 | 91.92% |
| P-glycoprotein inhibitior | + | 0.7992 | 79.92% |
| P-glycoprotein substrate | + | 0.6379 | 63.79% |
| CYP3A4 substrate | + | 0.7109 | 71.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8544 | 85.44% |
| CYP3A4 inhibition | + | 0.7959 | 79.59% |
| CYP2C9 inhibition | - | 0.8006 | 80.06% |
| CYP2C19 inhibition | - | 0.8794 | 87.94% |
| CYP2D6 inhibition | - | 0.9271 | 92.71% |
| CYP1A2 inhibition | - | 0.8561 | 85.61% |
| CYP2C8 inhibition | + | 0.6964 | 69.64% |
| CYP inhibitory promiscuity | - | 0.7938 | 79.38% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4446 | 44.46% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.8726 | 87.26% |
| Skin irritation | - | 0.6365 | 63.65% |
| Skin corrosion | - | 0.9309 | 93.09% |
| Ames mutagenesis | - | 0.7670 | 76.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3660 | 36.60% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5270 | 52.70% |
| skin sensitisation | - | 0.8612 | 86.12% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5927 | 59.27% |
| Acute Oral Toxicity (c) | I | 0.7121 | 71.21% |
| Estrogen receptor binding | + | 0.8428 | 84.28% |
| Androgen receptor binding | + | 0.7117 | 71.17% |
| Thyroid receptor binding | + | 0.6332 | 63.32% |
| Glucocorticoid receptor binding | + | 0.8123 | 81.23% |
| Aromatase binding | + | 0.6795 | 67.95% |
| PPAR gamma | + | 0.7567 | 75.67% |
| Honey bee toxicity | - | 0.7879 | 78.79% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.26% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.96% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.12% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.91% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.74% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.75% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.27% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.14% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.36% | 95.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.30% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.22% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.94% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.29% | 97.09% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.96% | 91.38% |
| CHEMBL5028 | O14672 | ADAM10 | 83.32% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.89% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.12% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.96% | 91.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.45% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 3909344 |
| LOTUS | LTS0003358 |
| wikiData | Q104193265 |