(8-acetyl-2',4a,6a,10b-tetramethyl-9-oxospiro[3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysene-1,1'-cyclopropane]-6-yl) 3-hydroxybutanoate
| Internal ID | 50a68b48-2087-4fcf-aaad-cf8be688d8ef |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives |
| IUPAC Name | (8-acetyl-2',4a,6a,10b-tetramethyl-9-oxospiro[3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysene-1,1'-cyclopropane]-6-yl) 3-hydroxybutanoate |
| SMILES (Canonical) | CC1CC12CCCC3(C2CCC4(C3CC(C5(C4CC(=O)C(=C5)C(=O)C)C)OC(=O)CC(C)O)C)C |
| SMILES (Isomeric) | CC1CC12CCCC3(C2CCC4(C3CC(C5(C4CC(=O)C(=C5)C(=O)C)C)OC(=O)CC(C)O)C)C |
| InChI | InChI=1S/C30H44O5/c1-17-15-30(17)10-7-9-27(4)22(30)8-11-28(5)23-13-21(33)20(19(3)32)16-29(23,6)25(14-24(27)28)35-26(34)12-18(2)31/h16-18,22-25,31H,7-15H2,1-6H3 |
| InChI Key | UBSJGEHBYDKKED-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O5 |
| Molecular Weight | 484.70 g/mol |
| Exact Mass | 484.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 6.10 |
| There are no found synonyms. |
![2D Structure of (8-acetyl-2',4a,6a,10b-tetramethyl-9-oxospiro[3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysene-1,1'-cyclopropane]-6-yl) 3-hydroxybutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/fde72220-83a8-11ee-bb74-3b9b1af7bd7d.jpg "2D Structure of (8-acetyl-2',4a,6a,10b-tetramethyl-9-oxospiro[3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysene-1,1'-cyclopropane]-6-yl) 3-hydroxybutanoate")
| 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 | 98.26% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.02% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.65% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.37% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.14% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.87% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.55% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.88% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.04% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.90% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.58% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.37% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.13% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.89% | 97.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.70% | 90.08% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.70% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.27% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.60% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.57% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.48% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 80.20% | 97.50% |
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.
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| There are no matching plants. |
| PubChem | 73801620 |
| LOTUS | LTS0054681 |
| wikiData | Q105269621 |