[(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-3,8-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]-7-yl] acetate
| Internal ID | a8106fb8-92d7-4e05-9446-dade326426ca |
| 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)-3,8-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]-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O8/c1-14-11-30(38-26(14,3)4)28(6)24-21(36-30)10-18-17-8-7-16-9-19(32)22(35-15(2)31)13-27(16,5)23(17)20(33)12-29(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 | XXBHLYMBYQEHIT-LQNSTBPZSA-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)-3,8-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]-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4e2168c0-85bd-11ee-9443-b973e490d178.jpg "2D Structure of [(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-3,8-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]-7-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 | 98.92% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.38% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.41% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.02% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.00% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.00% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.53% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.08% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.73% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.64% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.39% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.06% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.99% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.63% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.00% | 97.28% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.23% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.18% | 98.95% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.67% | 95.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.24% | 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.
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| There are no matching plants. |
| PubChem | 11168577 |
| LOTUS | LTS0081599 |
| wikiData | Q105343931 |