methyl (E)-3-[(4R,6R,8R,9S,10R,14S,17R,19S)-17-acetyloxy-8,9,10,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2-dien-6-yl]-2-methylprop-2-enoate
| Internal ID | 34326104-4e19-4295-a1d3-68b2d5581b89 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | methyl (E)-3-[(4R,6R,8R,9S,10R,14S,17R,19S)-17-acetyloxy-8,9,10,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2-dien-6-yl]-2-methylprop-2-enoate |
| SMILES (Canonical) | CC1CC(OC2C1(C3(CCC4=C(C3=C2)CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C)C=C(C)C(=O)OC |
| SMILES (Isomeric) | C[C@@H]1C[C@@H](O[C@H]2[C@@]1([C@@]3(CCC4=C(C3=C2)CC[C@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C)C)C)C)/C=C(\C)/C(=O)OC |
| InChI | InChI=1S/C33H48O5/c1-19(29(35)36-9)16-22-17-20(2)33(8)28(38-22)18-25-23-10-11-26-30(4,5)27(37-21(3)34)13-14-31(26,6)24(23)12-15-32(25,33)7/h16,18,20,22,26-28H,10-15,17H2,1-9H3/b19-16+/t20-,22+,26-,27-,28-,31-,32-,33-/m1/s1 |
| InChI Key | PCJOGINZIKUMKI-RLDJTXPHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H48O5 |
| Molecular Weight | 524.70 g/mol |
| Exact Mass | 524.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 6.40 |
| There are no found synonyms. |
![2D Structure of methyl (E)-3-[(4R,6R,8R,9S,10R,14S,17R,19S)-17-acetyloxy-8,9,10,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2-dien-6-yl]-2-methylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/f8db4770-86a0-11ee-93ce-91fde535d198.jpg "2D Structure of methyl (E)-3-[(4R,6R,8R,9S,10R,14S,17R,19S)-17-acetyloxy-8,9,10,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2-dien-6-yl]-2-methylprop-2-enoate")
| 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 | 96.76% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.12% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.06% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.16% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.06% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 85.26% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.16% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.43% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.19% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.87% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.76% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.50% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.48% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.82% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.62% | 89.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.28% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.00% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.27% | 94.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.28% | 92.94% |
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.
| There are no matching plants. |
| PubChem | 162992675 |
| LOTUS | LTS0215015 |
| wikiData | Q105205793 |