(3R,5S,7R,9R,10S,12R,14R,15S,16S,18R,19R,22S,23R)-9,10,16,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-17-one
| Internal ID | 1bfabed3-5e38-4e9a-a1f9-0a868d1be6fd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | (3R,5S,7R,9R,10S,12R,14R,15S,16S,18R,19R,22S,23R)-9,10,16,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-17-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38O10/c1-13-8-20(30)29(35)25(37-13)38-18-10-15-4-5-17-22(26(15,2)11-19(18)39-29)23(32)24(33)27(3)16(6-7-28(17,27)34)14-9-21(31)36-12-14/h9-10,13,16-20,22-23,25,30,32,34-35H,4-8,11-12H2,1-3H3/t13-,16-,17-,18-,19-,20-,22-,23+,25+,26+,27+,28+,29+/m1/s1 |
| InChI Key | JYSBZNJPSGPTKN-XAXRCDONSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H38O10 |
| Molecular Weight | 546.60 g/mol |
| Exact Mass | 546.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of (3R,5S,7R,9R,10S,12R,14R,15S,16S,18R,19R,22S,23R)-9,10,16,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-17-one](https://plantaedb.com/storage/docs/compounds/2023/11/cae87fa0-8535-11ee-a203-53c5547c0f80.jpg "2D Structure of (3R,5S,7R,9R,10S,12R,14R,15S,16S,18R,19R,22S,23R)-9,10,16,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-17-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 |
|---|---|---|---|---|
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 97.57% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.23% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.29% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.87% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.91% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.85% | 91.11% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 91.89% | 91.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.79% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.68% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.48% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.17% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.31% | 93.40% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.79% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.00% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.86% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.39% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.81% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.62% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.56% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.41% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.81% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.42% | 82.69% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.97% | 86.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.35% | 89.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.33% | 97.14% |
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.
| Anodendron affine |
| PubChem | 163186513 |
| LOTUS | LTS0070399 |
| wikiData | Q105137183 |