(1R,3aR,5aR,5bR,9S,11aR)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
| Internal ID | 8f6a2706-896a-4d47-b690-a4ba6f30a67f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3aR,5aR,5bR,9S,11aR)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O2/c1-25(2)21-12-16-30(8)22(28(21,6)15-13-23(25)31)10-9-20-24-19(26(3,4)32)11-14-27(24,5)17-18-29(20,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20?,21?,22?,23+,24?,27-,28+,29-,30-/m1/s1 |
| InChI Key | YDNYDUBBAZTLTQ-FIFSTZHWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H52O2 |
| Molecular Weight | 444.70 g/mol |
| Exact Mass | 444.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 8.40 |
| There are no found synonyms. |
![2D Structure of (1R,3aR,5aR,5bR,9S,11aR)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol](https://plantaedb.com/storage/docs/compounds/2023/11/50d437b0-85a3-11ee-8d04-3f4d9b3aa523.jpg "2D Structure of (1R,3aR,5aR,5bR,9S,11aR)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.16% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.50% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.44% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.74% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.69% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.45% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.23% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.70% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.54% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.31% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.69% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.23% | 94.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.12% | 90.93% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.01% | 91.03% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.71% | 100.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 80.14% | 94.01% |
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.
| Conchocarpus coeruleus |
| PubChem | 118403971 |
| LOTUS | LTS0200176 |
| wikiData | Q105346855 |