3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,3a,4,5,6,7,7a,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
| Internal ID | 817a3c37-063d-43a8-94db-713a9dd6a096 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | 3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,3a,4,5,6,7,7a,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC5C4(CCC5C(C)(C)O)C)C)C)C |
| SMILES (Isomeric) | CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC5C4(CCC5C(C)(C)O)C)C)C)C |
| InChI | InChI=1S/C30H50O2/c1-25(2)21-13-18-30(8)23(28(21,6)16-14-24(25)31)10-9-22-27(5)15-11-19(26(3,4)32)20(27)12-17-29(22,30)7/h19-23,32H,9-18H2,1-8H3 |
| InChI Key | NVNUNRUPWXZKAL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O2 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 8.00 |
| There are no found synonyms. |
![2D Structure of 3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,3a,4,5,6,7,7a,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/8ce8b920-845e-11ee-af7a-a1277fba27e7.jpg "2D Structure of 3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,3a,4,5,6,7,7a,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.93% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.85% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.99% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.89% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.43% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.91% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.95% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.17% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.17% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.87% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.94% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.70% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.57% | 86.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.53% | 90.93% |
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.
| Betula pendula subsp. mandshurica |
| Castanopsis eyrei |
| PubChem | 13893952 |
| LOTUS | LTS0206598 |
| wikiData | Q105186331 |