methyl (2Z)-2-[(1R,8R,9R,10S,12R,13R,14S,17S,19R,20S,21R)-9-acetyloxy-9,21-dihydroxy-5-(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate
| Internal ID | e66944b9-3c3d-4f3d-91db-d909b11a17d6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | methyl (2Z)-2-[(1R,8R,9R,10S,12R,13R,14S,17S,19R,20S,21R)-9-acetyloxy-9,21-dihydroxy-5-(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H36O10/c1-11(27(37)40-5)22-24-23-14(13-6-16(13)30(23,4)26(36)25(22)35)7-20-29(3)18-8-19(18)32(39,41-12(2)34)21(29)9-17-15(10-33)28(38)42-31(17,20)24/h13,16,18-21,24,26,33,36,39H,6-10H2,1-5H3/b22-11-/t13-,16-,18-,19+,20+,21-,24+,26+,29-,30+,31?,32-/m1/s1 |
| InChI Key | AGIDKBSHQNVMLO-DXDWOBNRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H36O10 |
| Molecular Weight | 580.60 g/mol |
| Exact Mass | 580.23084734 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of methyl (2Z)-2-[(1R,8R,9R,10S,12R,13R,14S,17S,19R,20S,21R)-9-acetyloxy-9,21-dihydroxy-5-(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/bc94be00-8604-11ee-91df-9b21d47f3ff8.jpg "2D Structure of methyl (2Z)-2-[(1R,8R,9R,10S,12R,13R,14S,17S,19R,20S,21R)-9-acetyloxy-9,21-dihydroxy-5-(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.80% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.77% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.64% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.57% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.00% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.08% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.19% | 95.93% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.91% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.44% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.02% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.23% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.94% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.61% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.22% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.01% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.20% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 80.78% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.25% | 99.17% |
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.
To see more specific details click the taxa you are interested in.
| Chloranthus fortunei |
| PubChem | 101865172 |
| LOTUS | LTS0070207 |
| wikiData | Q104911779 |