(1R,3S,3aR,5aS,5bS,6S,7aS,10R,11aS,13aR,13bR)-1,6,10-trihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
| Internal ID | 967bc245-fc52-4469-9377-f5959f6f1e4d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3S,3aR,5aS,5bS,6S,7aS,10R,11aS,13aR,13bR)-1,6,10-trihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one |
| SMILES (Canonical) | CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CC(C(=O)C5(C)C)O)C)O)C)C)CO)O |
| SMILES (Isomeric) | CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@H]5[C@@]4(C[C@H](C(=O)C5(C)C)O)C)O)C)C)CO)O |
| InChI | InChI=1S/C30H48O5/c1-16(2)18-12-20(33)24-29(7)9-8-17-23(28(29,6)10-11-30(18,24)15-31)19(32)13-22-26(3,4)25(35)21(34)14-27(17,22)5/h8,16,18-24,31-34H,9-15H2,1-7H3/t18-,19-,20+,21+,22+,23-,24+,27+,28-,29+,30+/m0/s1 |
| InChI Key | ZAGSMKWHSPITNU-NMDBISJHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O5 |
| Molecular Weight | 488.70 g/mol |
| Exact Mass | 488.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of (1R,3S,3aR,5aS,5bS,6S,7aS,10R,11aS,13aR,13bR)-1,6,10-trihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/21843cc0-8719-11ee-90e8-694c9c68c05b.jpg "2D Structure of (1R,3S,3aR,5aS,5bS,6S,7aS,10R,11aS,13aR,13bR)-1,6,10-trihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.47% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.37% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.32% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.55% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.41% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.36% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.92% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.54% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.22% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.84% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.11% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.86% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.90% | 96.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.32% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.89% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.70% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.90% | 89.34% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.73% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.43% | 95.89% |
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.
| Rubia yunnanensis |
| PubChem | 162878627 |
| LOTUS | LTS0054269 |
| wikiData | Q105369866 |