(2R,5S,7R,9R,12R,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one
| Internal ID | aad89c44-13ae-4494-9dc8-e97c92b421f6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (2R,5S,7R,9R,12R,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CCC2C1(CCC3=C2C(=O)C4C5(C3(CCC(C5)O)C)O4)C |
| SMILES (Isomeric) | C[C@H](C=C[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2C(=O)[C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)C |
| InChI | InChI=1S/C28H42O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-21,25,29H,9-15H2,1-6H3/t17-,18+,19-,20+,21-,25-,26+,27+,28-/m0/s1 |
| InChI Key | FMMTXAYCCGIFHN-BXAMWMDHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O3 |
| Molecular Weight | 426.60 g/mol |
| Exact Mass | 426.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of (2R,5S,7R,9R,12R,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/2c9439c0-8739-11ee-a424-a7a1a819222f.jpg "2D Structure of (2R,5S,7R,9R,12R,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one")
| 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 | 97.15% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.40% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.21% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.72% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.30% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.64% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.35% | 97.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.60% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.59% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.39% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.27% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.85% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.20% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.56% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.40% | 97.25% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.10% | 97.33% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.47% | 85.31% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.01% | 95.00% |
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.
To see more specific details click the taxa you are interested in.
| Momordica charantia |
| PubChem | 163014060 |
| LOTUS | LTS0234055 |
| wikiData | Q104997922 |