(1,6,10-trihydroxy-5a,8,8,11a,13a-pentamethyl-9-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate
| Internal ID | 809ec8b9-faed-4b06-acc8-cac6cde96921 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1,6,10-trihydroxy-5a,8,8,11a,13a-pentamethyl-9-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate |
| SMILES (Canonical) | CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CC(C(=O)C5(C)C)O)C)O)C)C)COC(=O)C)O |
| SMILES (Isomeric) | CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CC(C(=O)C5(C)C)O)C)O)C)C)COC(=O)C)O |
| InChI | InChI=1S/C32H50O6/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/h9,17,20-26,34-36H,10-16H2,1-8H3 |
| InChI Key | IWIVDUNOLOIWLV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O6 |
| Molecular Weight | 530.70 g/mol |
| Exact Mass | 530.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of (1,6,10-trihydroxy-5a,8,8,11a,13a-pentamethyl-9-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1ef36b40-87bb-11ee-a15d-abba1f68640d.jpg "2D Structure of (1,6,10-trihydroxy-5a,8,8,11a,13a-pentamethyl-9-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.71% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.92% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.41% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.38% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.05% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.67% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.17% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.00% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.08% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.45% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.23% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.94% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.73% | 85.30% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.29% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.54% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.26% | 96.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.04% | 97.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.76% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.60% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.10% | 95.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.95% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.61% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 80.00% | 97.50% |
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 | 73814473 |
| LOTUS | LTS0148851 |
| wikiData | Q105121671 |