(1S,2R,4R,5'S,6S,7S,8S,9S,12S,13R,16S)-16-hydroxy-5'-(hydroxymethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-11-one
| Internal ID | d8d1645d-e13b-4327-a517-b8b78726d325 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Furospirostanes and derivatives |
| IUPAC Name | (1S,2R,4R,5'S,6S,7S,8S,9S,12S,13R,16S)-16-hydroxy-5'-(hydroxymethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-11-one |
| SMILES (Canonical) | CC1C2C(CC3C2(CC(=O)C4C3CC=C5C4(CCC(C5)O)C)C)OC16CCC(O6)(C)CO |
| SMILES (Isomeric) | C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@]2(CC(=O)[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]16CC[C@@](O6)(C)CO |
| InChI | InChI=1S/C27H40O5/c1-15-22-21(31-27(15)10-9-24(2,14-28)32-27)12-19-18-6-5-16-11-17(29)7-8-25(16,3)23(18)20(30)13-26(19,22)4/h5,15,17-19,21-23,28-29H,6-14H2,1-4H3/t15-,17-,18-,19+,21+,22+,23+,24-,25-,26-,27-/m0/s1 |
| InChI Key | OTVKODSLMTVIMI-YYOGYJHTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H40O5 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4R,5'S,6S,7S,8S,9S,12S,13R,16S)-16-hydroxy-5'-(hydroxymethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/40f8b800-8383-11ee-9445-53a97f79acd1.jpg "2D Structure of (1S,2R,4R,5'S,6S,7S,8S,9S,12S,13R,16S)-16-hydroxy-5'-(hydroxymethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-11-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 | 95.15% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.41% | 98.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.98% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 92.79% | 86.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.78% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.25% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.01% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.62% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.46% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.34% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.71% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.87% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.69% | 93.04% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 83.27% | 97.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.05% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.45% | 95.93% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.70% | 94.80% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.34% | 98.46% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.74% | 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.
| Dioscorea communis |
| PubChem | 163085026 |
| LOTUS | LTS0095676 |
| wikiData | Q105199865 |