rubiarbonone E 19-acetate
| Internal ID | f79cf22f-9f4c-42fb-9e4c-bcfa75fd19ab |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-6-hydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-9-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,13,13b-decahydro-1H-cyclopenta[a]chrysen-1-yl] acetate |
| SMILES (Canonical) | CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(C=CC(=O)C5(C)C)C)O)C)C)CO)OC(=O)C |
| 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=CC(=O)C5(C)C)C)O)C)C)CO)OC(=O)C |
| InChI | InChI=1S/C32H48O5/c1-18(2)21-15-23(37-19(3)34)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)22(35)16-24-28(4,5)25(36)10-11-29(20,24)6/h9-11,18,21-24,26-27,33,35H,12-17H2,1-8H3/t21-,22-,23+,24-,26-,27+,29+,30-,31+,32+/m0/s1 |
| InChI Key | UQQISWXMPCJXQY-DMDMSIRMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H48O5 |
| Molecular Weight | 512.70 g/mol |
| Exact Mass | 512.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.40 |
| CHEBI:69505 |
| CHEMBL1835874 |
| DTXSID501106042 |
| Q27137844 |
| 19alpha-acetoxy-7beta,28-dihydroxyarbor-1,9(11)-dien-3-one |
| (1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-6-hydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-9-oxo-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,11a,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-1-yl acetate |
| 1338588-84-3 |
| A'-Neo-26,28-dinorgammacera-1,9(11)-dien-3-one, 19-(acetyloxy)-7-hydroxy-17-(hydroxymethyl)-13-methyl-, (7beta,19alpha,21beta)- |
| 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 | 98.13% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.55% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.18% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.74% | 97.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.60% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.40% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.94% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.20% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.80% | 82.69% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.72% | 98.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.46% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.27% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.20% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.28% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.12% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.41% | 97.28% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.56% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.12% | 96.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.08% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.13% | 99.23% |
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 | 56599867 |
| NPASS | NPC197428 |
| ChEMBL | CHEMBL1835874 |
| LOTUS | LTS0114724 |
| wikiData | Q27137844 |