(3S)-5-[[(4aS,6aS,6bR,10aS,11aR,11bS)-6b-hydroxy-4,4,6a,11b-tetramethyl-9,10-dioxo-2,3,4a,5,6,10a,11,11a-octahydro-1H-benzo[a]fluoren-8-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
| Internal ID | 10750885-d758-4f62-8ae0-6280d04292c8 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids |
| IUPAC Name | (3S)-5-[[(4aS,6aS,6bR,10aS,11aR,11bS)-6b-hydroxy-4,4,6a,11b-tetramethyl-9,10-dioxo-2,3,4a,5,6,10a,11,11a-octahydro-1H-benzo[a]fluoren-8-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3(C2CC4C3(C=C(C(=O)C4=O)COC(=O)CC(C)(CC(=O)O)O)O)C)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C[C@H]4[C@@]3(C=C(C(=O)C4=O)COC(=O)C[C@](C)(CC(=O)O)O)O)C)(C)C |
| InChI | InChI=1S/C28H40O8/c1-24(2)8-6-9-26(4)18(24)7-10-27(5)19(26)11-17-23(33)22(32)16(12-28(17,27)35)15-36-21(31)14-25(3,34)13-20(29)30/h12,17-19,34-35H,6-11,13-15H2,1-5H3,(H,29,30)/t17-,18+,19-,25+,26+,27+,28-/m1/s1 |
| InChI Key | VBYFVFMZJVTSHX-LEOZALJGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O8 |
| Molecular Weight | 504.60 g/mol |
| Exact Mass | 504.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of (3S)-5-[[(4aS,6aS,6bR,10aS,11aR,11bS)-6b-hydroxy-4,4,6a,11b-tetramethyl-9,10-dioxo-2,3,4a,5,6,10a,11,11a-octahydro-1H-benzo[a]fluoren-8-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b3633520-862e-11ee-87b6-fbe19da8290e.jpg "2D Structure of (3S)-5-[[(4aS,6aS,6bR,10aS,11aR,11bS)-6b-hydroxy-4,4,6a,11b-tetramethyl-9,10-dioxo-2,3,4a,5,6,10a,11,11a-octahydro-1H-benzo[a]fluoren-8-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid")
| 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 | 99.38% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.49% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.95% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.33% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.26% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.63% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.44% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.33% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.99% | 92.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.79% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.08% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.91% | 94.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.82% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.29% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.89% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.52% | 94.75% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.31% | 94.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.01% | 91.07% |
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.
| There are no matching plants. |
| PubChem | 163086339 |
| LOTUS | LTS0101108 |
| wikiData | Q105283557 |