(1S,1'S,2R,4aS,4bR,6aR,7R,8S,9R,10aR,10bR)-1',7-bis(hydroxymethyl)-1',4a,4b,7,10a-pentamethylspiro[3,4,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysene-2,3'-cyclopentane]-1,8,9-triol
| Internal ID | 54b5ccf1-c558-47d4-a15d-be9c720b9fdd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 12-hydroxysteroids > 12-beta-hydroxysteroids |
| IUPAC Name | (1S,1'S,2R,4aS,4bR,6aR,7R,8S,9R,10aR,10bR)-1',7-bis(hydroxymethyl)-1',4a,4b,7,10a-pentamethylspiro[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)CO |
| SMILES (Isomeric) | C[C@@]1(CC[C@@]2(C1)CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@@]5(C)CO)O)O)C)C)[C@H]2O)C)CO |
| InChI | InChI=1S/C29H48O5/c1-24(16-30)10-12-29(15-24)13-11-27(4)18(22(29)33)6-7-21-25(2)14-19(32)23(34)26(3,17-31)20(25)8-9-28(21,27)5/h6,19-23,30-34H,7-17H2,1-5H3/t19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29+/m1/s1 |
| InChI Key | BWUHBYAUQSZOCK-YAHYATPASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O5 |
| Molecular Weight | 476.70 g/mol |
| Exact Mass | 476.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of (1S,1'S,2R,4aS,4bR,6aR,7R,8S,9R,10aR,10bR)-1',7-bis(hydroxymethyl)-1',4a,4b,7,10a-pentamethylspiro[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/e9f92a60-876c-11ee-9517-27d7a6abf2ff.jpg "2D Structure of (1S,1'S,2R,4aS,4bR,6aR,7R,8S,9R,10aR,10bR)-1',7-bis(hydroxymethyl)-1',4a,4b,7,10a-pentamethylspiro[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 | 96.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.27% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.51% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.34% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.13% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.33% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.06% | 95.56% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 84.84% | 90.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.27% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.31% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.11% | 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.
| Gomphostemma parviflorum |
| PubChem | 162884832 |
| LOTUS | LTS0018337 |
| wikiData | Q104947680 |