(1S,2S,4aS,4bR,6aR,7R,8S,9R,10aR,10bR)-7-(hydroxymethyl)-1',1',4a,4b,7,10a-hexamethylspiro[3,4,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysene-2,3'-cyclopentane]-1,8,9-triol
| Internal ID | ff363a6e-6598-4efe-8c11-6bf434bdf8d1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 12-hydroxysteroids > 12-beta-hydroxysteroids |
| IUPAC Name | (1S,2S,4aS,4bR,6aR,7R,8S,9R,10aR,10bR)-7-(hydroxymethyl)-1',1',4a,4b,7,10a-hexamethylspiro[3,4,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysene-2,3'-cyclopentane]-1,8,9-triol |
| SMILES (Canonical) | CC1(CCC2(C1)CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2O)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@@H]4O)CCC(C5)(C)C)C)(C[C@H]([C@H]([C@@]3(C)CO)O)O)C |
| InChI | InChI=1S/C29H48O4/c1-24(2)11-13-29(16-24)14-12-27(5)18(22(29)32)7-8-21-25(3)15-19(31)23(33)26(4,17-30)20(25)9-10-28(21,27)6/h7,19-23,30-33H,8-17H2,1-6H3/t19-,20-,21-,22-,23-,25+,26+,27-,28-,29+/m1/s1 |
| InChI Key | SVHAKFJIIYNECQ-WUIFTXSJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H48O4 |
| Molecular Weight | 460.70 g/mol |
| Exact Mass | 460.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4aS,4bR,6aR,7R,8S,9R,10aR,10bR)-7-(hydroxymethyl)-1',1',4a,4b,7,10a-hexamethylspiro[3,4,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysene-2,3'-cyclopentane]-1,8,9-triol](https://plantaedb.com/storage/docs/compounds/2023/11/b3250400-8588-11ee-9ee6-e57347544a1b.jpg "2D Structure of (1S,2S,4aS,4bR,6aR,7R,8S,9R,10aR,10bR)-7-(hydroxymethyl)-1',1',4a,4b,7,10a-hexamethylspiro[3,4,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysene-2,3'-cyclopentane]-1,8,9-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.84% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.85% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.37% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.17% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.30% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.86% | 96.77% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.75% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.24% | 95.89% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 83.14% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.83% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.55% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.88% | 94.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.71% | 91.07% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.48% | 95.38% |
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.
| Phlomoides umbrosa |
| PubChem | 24950359 |
| LOTUS | LTS0092996 |
| wikiData | Q105314803 |