[15-Hydroxy-15-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-10-yl] acetate
| Internal ID | fd9576f4-df1a-4d29-82bc-da81a341d25d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | [15-hydroxy-15-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-10-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2C3CCC(C3(CCC2C4(C(=O)C=CCC45C1O5)C)C)(C6CC7(CC6OC(=O)C7(C)O)C)O |
| SMILES (Isomeric) | CC(=O)OC1C2C3CCC(C3(CCC2C4(C(=O)C=CCC45C1O5)C)C)(C6CC7(CC6OC(=O)C7(C)O)C)O |
| InChI | InChI=1S/C30H40O8/c1-15(31)36-22-21-16-9-12-29(35,18-13-25(2)14-19(18)37-24(33)28(25,5)34)26(16,3)11-8-17(21)27(4)20(32)7-6-10-30(27)23(22)38-30/h6-7,16-19,21-23,34-35H,8-14H2,1-5H3 |
| InChI Key | MBHGSJBBPNCKQX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O8 |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [15-Hydroxy-15-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b1ab0e00-8683-11ee-b1a0-a3946e923696.jpg "2D Structure of [15-Hydroxy-15-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-10-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.13% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.15% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.13% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.62% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.37% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.87% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.25% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.02% | 92.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.95% | 93.04% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.71% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.01% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.53% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.52% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.00% | 90.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.97% | 95.38% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.05% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.99% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.65% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.40% | 92.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.55% | 95.71% |
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.
| Saracha nigribaccata |
| PubChem | 73174457 |
| LOTUS | LTS0240521 |
| wikiData | Q105160763 |