(2S)-2-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-9-hydroxy-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-1-yl]propane-1,2-diol
| Internal ID | 548c1b31-d2f7-4d4a-a1ef-c8d60cbb5a97 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S)-2-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-9-hydroxy-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-1-yl]propane-1,2-diol |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC5(C4C(CC5)C(C)(CO)O)C)C)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)[C@@](C)(CO)O |
| InChI | InChI=1S/C30H52O3/c1-25(2)21-11-15-29(6)22(27(21,4)14-12-23(25)32)9-8-19-24-20(30(7,33)18-31)10-13-26(24,3)16-17-28(19,29)5/h19-24,31-33H,8-18H2,1-7H3/t19-,20-,21+,22-,23-,24+,26-,27+,28-,29-,30-/m1/s1 |
| InChI Key | GOASBXPFRRKRON-SBZHYFMGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O3 |
| Molecular Weight | 460.70 g/mol |
| Exact Mass | 460.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 7.30 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-9-hydroxy-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-1-yl]propane-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/e78c8710-859b-11ee-9a0a-99093b932a38.jpg "2D Structure of (2S)-2-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-9-hydroxy-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-1-yl]propane-1,2-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.61% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.35% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.07% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.95% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.92% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.13% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.76% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.26% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.78% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.29% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.84% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.19% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.83% | 95.93% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 84.01% | 94.01% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.16% | 90.93% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.99% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.97% | 91.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.07% | 92.88% |
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.
| Boswellia sacra |
| PubChem | 44233380 |
| LOTUS | LTS0276373 |
| wikiData | Q105013575 |