1,1,1'-tris(hydroxymethyl)-6-methoxy-1',4a,10a,10b-tetramethylspiro[3,4,4b,5,6,9,10,11,12,12a-decahydro-2H-chrysene-8,3'-cyclopentane]-2,3-diol
| Internal ID | f6d76296-e214-4d3b-9f47-5848b71e03b2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 12-hydroxysteroids |
| IUPAC Name | 1,1,1'-tris(hydroxymethyl)-6-methoxy-1',4a,10a,10b-tetramethylspiro[3,4,4b,5,6,9,10,11,12,12a-decahydro-2H-chrysene-8,3'-cyclopentane]-2,3-diol |
| SMILES (Canonical) | CC1(CCC2(C1)CCC3(C(=C2)C(CC4C3(CCC5C4(CC(C(C5(CO)CO)O)O)C)C)OC)C)CO |
| SMILES (Isomeric) | CC1(CCC2(C1)CCC3(C(=C2)C(CC4C3(CCC5C4(CC(C(C5(CO)CO)O)O)C)C)OC)C)CO |
| InChI | InChI=1S/C30H50O6/c1-25(16-31)8-10-29(15-25)11-9-27(3)19(13-29)21(36-5)12-23-26(2)14-20(34)24(35)30(17-32,18-33)22(26)6-7-28(23,27)4/h13,20-24,31-35H,6-12,14-18H2,1-5H3 |
| InChI Key | RPEVUAWUJVIRDH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O6 |
| Molecular Weight | 506.70 g/mol |
| Exact Mass | 506.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of 1,1,1'-tris(hydroxymethyl)-6-methoxy-1',4a,10a,10b-tetramethylspiro[3,4,4b,5,6,9,10,11,12,12a-decahydro-2H-chrysene-8,3'-cyclopentane]-2,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/2f643d40-85e2-11ee-b527-71ad3cd58bfc.jpg "2D Structure of 1,1,1'-tris(hydroxymethyl)-6-methoxy-1',4a,10a,10b-tetramethylspiro[3,4,4b,5,6,9,10,11,12,12a-decahydro-2H-chrysene-8,3'-cyclopentane]-2,3-diol")
| 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 | 98.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.96% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.64% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.48% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.29% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.85% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.23% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.91% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.60% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.43% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.46% | 92.94% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 80.54% | 91.96% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.04% | 96.95% |
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 | 162900130 |
| LOTUS | LTS0098241 |
| wikiData | Q105242643 |