2,3-Dihydroxy-17-[5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,14-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
| Internal ID | c26b18c4-1643-4e6d-88a6-bf30b9d3f20b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | 2,3-dihydroxy-17-[5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,14-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CC1(OC(C(O1)(C)C2CCC3(C2=CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)CCC(C)(C)O)C |
| SMILES (Isomeric) | CC1(OC(C(O1)(C)C2CCC3(C2=CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)CCC(C)(C)O)C |
| InChI | InChI=1S/C30H46O6/c1-26(2,34)12-11-25-30(7,36-27(3,4)35-25)19-10-13-28(5)17(19)8-9-18-20(28)14-22(31)21-15-23(32)24(33)16-29(18,21)6/h8,14,18-19,21,23-25,32-34H,9-13,15-16H2,1-7H3 |
| InChI Key | RTPYWSOTVUDJLP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O6 |
| Molecular Weight | 502.70 g/mol |
| Exact Mass | 502.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of 2,3-Dihydroxy-17-[5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,14-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/2fdab810-8591-11ee-a140-a1ce8c704f6f.jpg "2D Structure of 2,3-Dihydroxy-17-[5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,14-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-6-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.90% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.92% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.85% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.33% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.19% | 96.61% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.34% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.24% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.28% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.00% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.33% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.24% | 89.34% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.99% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.69% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.35% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.71% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.14% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.13% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.63% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.47% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.98% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.64% | 99.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.32% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.52% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.21% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.19% | 93.04% |
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.
| Asparagus filicinus |
| PubChem | 75239402 |
| LOTUS | LTS0098843 |
| wikiData | Q105245330 |