[(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-3,7-dihydroxy-2',2',3',5,19-pentamethyl-21-oxospiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl] acetate
| Internal ID | e982552d-cc90-4ba3-bdfc-91f4839eac69 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Furospirostanes and derivatives |
| IUPAC Name | [(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-3,7-dihydroxy-2',2',3',5,19-pentamethyl-21-oxospiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O8/c1-14-11-30(38-26(14,3)4)28(6)24-22(36-30)10-18-17-8-7-16-9-21(35-15(2)31)19(32)12-27(16,5)23(17)20(33)13-29(18,24)25(34)37-28/h14,16-24,32-33H,7-13H2,1-6H3/t14-,16-,17-,18-,19+,20-,21-,22-,23+,24+,27-,28+,29+,30-/m0/s1 |
| InChI Key | UDTUCBFWPTUFIN-VTZLNOKBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H44O8 |
| Molecular Weight | 532.70 g/mol |
| Exact Mass | 532.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-3,7-dihydroxy-2',2',3',5,19-pentamethyl-21-oxospiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6c608c10-85e3-11ee-b299-554316c8383f.jpg "2D Structure of [(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-3,7-dihydroxy-2',2',3',5,19-pentamethyl-21-oxospiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.27% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.12% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.47% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.25% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.79% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.49% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.53% | 97.14% |
| CHEMBL204 | P00734 | Thrombin | 86.48% | 96.01% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.02% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.80% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.11% | 92.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.10% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.27% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.99% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.16% | 94.45% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.44% | 95.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.56% | 95.89% |
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.
| There are no matching plants. |
| PubChem | 11432578 |
| LOTUS | LTS0081321 |
| wikiData | Q105270515 |