(1S,2S,4S,6R,7R,8S,9R,12S,13S,16S)-5',5'-bis(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-ol
| Internal ID | 4e2742c5-3413-452f-a308-642fba032c13 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Furospirostanes and derivatives |
| IUPAC Name | (1S,2S,4S,6R,7R,8S,9R,12S,13S,16S)-5',5'-bis(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-ol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)OC16CCC(O6)(CO)CO |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2[C@H](C[C@@H]3[C@]2(CC[C@H]4[C@H]3CC=C5[C@]4(CC[C@@H](C5)O)C)C)O[C@@]16CCC(O6)(CO)CO |
| InChI | InChI=1S/C27H42O5/c1-16-23-22(31-27(16)11-10-26(14-28,15-29)32-27)13-21-19-5-4-17-12-18(30)6-8-24(17,2)20(19)7-9-25(21,23)3/h4,16,18-23,28-30H,5-15H2,1-3H3/t16-,18+,19-,20+,21+,22+,23-,24-,25-,27-/m1/s1 |
| InChI Key | ALWIMEGFKSOEQI-JVJJTRLFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O5 |
| Molecular Weight | 446.60 g/mol |
| Exact Mass | 446.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4S,6R,7R,8S,9R,12S,13S,16S)-5',5'-bis(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-ol](https://plantaedb.com/storage/docs/compounds/2023/11/33444890-85a3-11ee-aa56-efb8c90096f0.jpg "2D Structure of (1S,2S,4S,6R,7R,8S,9R,12S,13S,16S)-5',5'-bis(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-ol")
| 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 | 97.87% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.50% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.26% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.21% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.62% | 97.79% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.46% | 89.05% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 91.17% | 86.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.48% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.24% | 98.03% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 87.06% | 97.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.57% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.83% | 95.89% |
| CHEMBL204 | P00734 | Thrombin | 83.44% | 96.01% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.53% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.36% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.30% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.06% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.00% | 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.
| Tacca leontopetaloides |
| Taxus baccata |
| PubChem | 163100806 |
| LOTUS | LTS0070754 |
| wikiData | Q104937866 |