3-[(1S,3R,5R,6S,8S,9S,10R,13S,14R,19R,21S,23S,24R,25R)-8,13,24,25-tetrahydroxy-1-methoxy-5,9,23-trimethyl-2,20,22-trioxahexacyclo[19.3.1.03,19.05,17.06,14.09,13]pentacos-17-en-10-yl]-2H-furan-5-one
| Internal ID | 169d7206-f114-4e1f-b059-275e811a02f0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | 3-[(1S,3R,5R,6S,8S,9S,10R,13S,14R,19R,21S,23S,24R,25R)-8,13,24,25-tetrahydroxy-1-methoxy-5,9,23-trimethyl-2,20,22-trioxahexacyclo[19.3.1.03,19.05,17.06,14.09,13]pentacos-17-en-10-yl]-2H-furan-5-one |
| SMILES (Canonical) | CC1C(C2(C(C(O1)OC3C=C4CCC5C(C4(CC3O2)C)CC(C6(C5(CCC6C7=CC(=O)OC7)O)C)O)O)OC)O |
| SMILES (Isomeric) | C[C@H]1[C@H]([C@]2([C@@H]([C@@H](O1)O[C@@H]3C=C4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C)C[C@@H]([C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O)OC)O |
| InChI | InChI=1S/C30H42O10/c1-14-24(33)30(36-4)25(34)26(38-14)39-20-10-16-5-6-18-19(27(16,2)12-21(20)40-30)11-22(31)28(3)17(7-8-29(18,28)35)15-9-23(32)37-13-15/h9-10,14,17-22,24-26,31,33-35H,5-8,11-13H2,1-4H3/t14-,17+,18+,19-,20+,21+,22-,24+,25+,26-,27-,28-,29-,30-/m0/s1 |
| InChI Key | HQVSPZGCOSJPJS-FVJKJAGZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O10 |
| Molecular Weight | 562.60 g/mol |
| Exact Mass | 562.27779753 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of 3-[(1S,3R,5R,6S,8S,9S,10R,13S,14R,19R,21S,23S,24R,25R)-8,13,24,25-tetrahydroxy-1-methoxy-5,9,23-trimethyl-2,20,22-trioxahexacyclo[19.3.1.03,19.05,17.06,14.09,13]pentacos-17-en-10-yl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/455c53e0-8645-11ee-bb56-75677c61d2f5.jpg "2D Structure of 3-[(1S,3R,5R,6S,8S,9S,10R,13S,14R,19R,21S,23S,24R,25R)-8,13,24,25-tetrahydroxy-1-methoxy-5,9,23-trimethyl-2,20,22-trioxahexacyclo[19.3.1.03,19.05,17.06,14.09,13]pentacos-17-en-10-yl]-2H-furan-5-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.40% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.20% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.14% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.66% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.40% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.64% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.03% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.46% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.70% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.37% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.38% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.35% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.16% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.57% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.92% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.20% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.29% | 89.00% |
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 fugax |
| PubChem | 21579163 |
| LOTUS | LTS0087075 |
| wikiData | Q105032456 |