(1S,4R,5S,8S,10R,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methyl-19-oxapentacyclo[11.4.2.01,14.04,13.05,10]nonadec-11-ene-4,8,10-triol
| Internal ID | 3d3bf026-ead2-47e5-8961-3d6b3d526343 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (1S,4R,5S,8S,10R,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methyl-19-oxapentacyclo[11.4.2.01,14.04,13.05,10]nonadec-11-ene-4,8,10-triol |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CCC2C13CCC4(C2(C=CC5(C4(CCC(C5)O)C)O)OC3)O |
| SMILES (Isomeric) | C[C@H](C=C[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@]13CC[C@@]4([C@]2(C=C[C@]5([C@@]4(CC[C@@H](C5)O)C)O)OC3)O |
| InChI | InChI=1S/C28H44O4/c1-18(2)19(3)6-7-20(4)22-8-9-23-25(22)12-15-28(31)24(5)11-10-21(29)16-26(24,30)13-14-27(23,28)32-17-25/h6-7,13-14,18-23,29-31H,8-12,15-17H2,1-5H3/t19-,20+,21-,22+,23+,24-,25-,26-,27+,28+/m0/s1 |
| InChI Key | HNJRIGGSDAVDIK-NGTPQGPGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O4 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of (1S,4R,5S,8S,10R,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methyl-19-oxapentacyclo[11.4.2.01,14.04,13.05,10]nonadec-11-ene-4,8,10-triol](https://plantaedb.com/storage/docs/compounds/2023/11/b3719c50-8702-11ee-b2a3-e3ff6b2b9617.jpg "2D Structure of (1S,4R,5S,8S,10R,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methyl-19-oxapentacyclo[11.4.2.01,14.04,13.05,10]nonadec-11-ene-4,8,10-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.80% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.74% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.54% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.00% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.34% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.31% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.18% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.74% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.09% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.88% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.25% | 93.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.86% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.57% | 89.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 84.71% | 95.34% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.27% | 91.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.20% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.86% | 100.00% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 82.85% | 97.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.76% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.64% | 95.56% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.00% | 95.69% |
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.
| Perilla frutescens |
| PubChem | 139586460 |
| LOTUS | LTS0104152 |
| wikiData | Q105352056 |