(1S,3R,5R,6S,7S,9R,10R,13R,14S,18R,19R,21S,23S,25R)-1,7,13,14,18,25-hexahydroxy-5,9,23-trimethyl-10-(6-oxopyran-3-yl)-2,20,22-trioxahexacyclo[19.3.1.03,19.05,17.06,14.09,13]pentacos-16-en-8-one
| Internal ID | a415da0c-a72e-473b-9ebc-afec5504cfe5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | (1S,3R,5R,6S,7S,9R,10R,13R,14S,18R,19R,21S,23S,25R)-1,7,13,14,18,25-hexahydroxy-5,9,23-trimethyl-10-(6-oxopyran-3-yl)-2,20,22-trioxahexacyclo[19.3.1.03,19.05,17.06,14.09,13]pentacos-16-en-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H38O12/c1-13-10-29(37)24(35)25(40-13)41-21-17(42-29)11-26(2)16(19(21)32)6-8-28(36)22(26)20(33)23(34)27(3)15(7-9-30(27,28)38)14-4-5-18(31)39-12-14/h4-6,12-13,15,17,19-22,24-25,32-33,35-38H,7-11H2,1-3H3/t13-,15+,17+,19+,20-,21-,22+,24+,25-,26-,27-,28-,29-,30+/m0/s1 |
| InChI Key | SZCBEQNSDMHJQZ-LEVNQWMHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H38O12 |
| Molecular Weight | 590.60 g/mol |
| Exact Mass | 590.23632664 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | -2.00 |
| There are no found synonyms. |
![2D Structure of (1S,3R,5R,6S,7S,9R,10R,13R,14S,18R,19R,21S,23S,25R)-1,7,13,14,18,25-hexahydroxy-5,9,23-trimethyl-10-(6-oxopyran-3-yl)-2,20,22-trioxahexacyclo[19.3.1.03,19.05,17.06,14.09,13]pentacos-16-en-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/93497be0-85be-11ee-8dae-6f5d4eaab0d3.jpg "2D Structure of (1S,3R,5R,6S,7S,9R,10R,13R,14S,18R,19R,21S,23S,25R)-1,7,13,14,18,25-hexahydroxy-5,9,23-trimethyl-10-(6-oxopyran-3-yl)-2,20,22-trioxahexacyclo[19.3.1.03,19.05,17.06,14.09,13]pentacos-16-en-8-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.72% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.45% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.51% | 97.09% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 90.55% | 94.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.31% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.76% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.12% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.19% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.51% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.15% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.51% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.28% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.72% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.34% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.93% | 90.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.76% | 97.28% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.06% | 86.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.82% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.59% | 96.77% |
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.
| Drimia delagoensis |
| PubChem | 162874564 |
| LOTUS | LTS0177047 |
| wikiData | Q105263959 |