(1,6,9,10-Tetrahydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl)methyl acetate
| Internal ID | c15e51c9-db18-4b79-9a77-095031b826bb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1,6,9,10-tetrahydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl)methyl acetate |
| SMILES (Canonical) | CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CC(C(C5(C)C)O)O)C)O)C)C)COC(=O)C)O |
| SMILES (Isomeric) | CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CC(C(C5(C)C)O)O)C)O)C)C)COC(=O)C)O |
| InChI | InChI=1S/C32H52O6/c1-17(2)20-13-22(35)26-31(8)10-9-19-25(30(31,7)11-12-32(20,26)16-38-18(3)33)21(34)14-24-28(4,5)27(37)23(36)15-29(19,24)6/h9,17,20-27,34-37H,10-16H2,1-8H3 |
| InChI Key | JBMKRBYWTDYYDW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O6 |
| Molecular Weight | 532.80 g/mol |
| Exact Mass | 532.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of (1,6,9,10-Tetrahydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/fa9a0920-854d-11ee-a936-3322b938748c.jpg "2D Structure of (1,6,9,10-Tetrahydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl)methyl acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.73% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.58% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.82% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.73% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.28% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.86% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.94% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.70% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.49% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.43% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.30% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.09% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.84% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.76% | 94.75% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.69% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.12% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.82% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.11% | 95.50% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 80.88% | 95.71% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.69% | 94.62% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.58% | 85.30% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.50% | 97.28% |
| CHEMBL5028 | O14672 | ADAM10 | 80.34% | 97.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.18% | 97.21% |
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 | 73814476 |
| LOTUS | LTS0122237 |
| wikiData | Q105124436 |