(1S,2S,5S,6R,9S,10R,15S)-5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
| Internal ID | 477e742c-8691-46e4-b83b-7756b6371639 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (1S,2S,5S,6R,9S,10R,15S)-5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C24C=CC5(C3(CCC(C5)O)C)OO4)C |
| SMILES (Isomeric) | CC(C)C(C)C=CC(C)[C@@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@]24C=C[C@@]5([C@@]3(CCC(C5)O)C)OO4)C |
| InChI | InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/t19?,20?,21?,22-,23-,24-,25+,26+,27+,28-/m0/s1 |
| InChI Key | VXOZCESVZIRHCJ-BCJQJGGCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O3 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 6.70 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5S,6R,9S,10R,15S)-5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol](https://plantaedb.com/storage/docs/compounds/2023/11/bb097ea0-81fa-11ee-82c9-9d207e82f71d.jpg "2D Structure of (1S,2S,5S,6R,9S,10R,15S)-5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol")
| 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 | 96.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.46% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.59% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.34% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.87% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.78% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.96% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.39% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.37% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.01% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.84% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.58% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.14% | 97.14% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.09% | 85.31% |
| CHEMBL268 | P43235 | Cathepsin K | 81.98% | 96.85% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.96% | 91.07% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.51% | 93.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.37% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.22% | 96.61% |
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.
| Benincasa hispida |
| Eriocapitella tomentosa |
| Fagopyrum tataricum |
| Festuca rubra |
| Pulicaria canariensis |
| Rhynchosia minima |
| Sagittaria trifolia |
| Solanum lyratum |
| Spiranthes sinensis |
| Teucrium heterophyllum |
| PubChem | 129316892 |
| LOTUS | LTS0221024 |
| wikiData | Q104252354 |