3-[3-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-4-methylpent-2-ene-1,4-diol
| Internal ID | 08b77243-6d23-4cad-ae79-b8c4cec6d31a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 3-[3-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-4-methylpent-2-ene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O3/c1-19(6-7-20(14-17-30)27(2,3)32)24-10-11-25-23-9-8-21-18-22(31)12-15-28(21,4)26(23)13-16-29(24,25)5/h11,14,19,21-22,24,30-32H,6-10,12-13,15-18H2,1-5H3 |
| InChI Key | WPRMCEIOQJVUEH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O3 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of 3-[3-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-4-methylpent-2-ene-1,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/aa00e940-862e-11ee-803e-23c776706db1.jpg "2D Structure of 3-[3-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-4-methylpent-2-ene-1,4-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.49% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.24% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.97% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.50% | 91.11% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 95.31% | 94.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.01% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.58% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.49% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.22% | 94.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.36% | 94.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.15% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.99% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.32% | 95.56% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 86.90% | 92.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.77% | 92.88% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.23% | 91.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.99% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.21% | 89.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.05% | 94.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.46% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.81% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.54% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.51% | 96.43% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.45% | 98.10% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.31% | 94.97% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.14% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.77% | 97.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.69% | 89.05% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.26% | 96.90% |
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.
| Vernonia colorata |
| PubChem | 85960388 |
| LOTUS | LTS0174407 |
| wikiData | Q105310165 |