(4aR,6aS,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
| Internal ID | 35446442-d234-43cb-bf4d-058e23304609 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | (4aR,6aS,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H64O12/c1-20-28(43)30(45)31(46)33(50-20)52-32-29(44)24(42)18-49-34(32)51-27-11-13-38(5)25-8-7-21-22(37(25,4)12-10-26(38)39(27,6)19-41)9-14-40(35(47)48)16-15-36(2,3)17-23(21)40/h7,20,22-34,41-46H,8-19H2,1-6H3,(H,47,48)/t20-,22+,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38+,39-,40+/m0/s1 |
| InChI Key | CHJQTNXEPROGGR-HPMHBAHRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H64O12 |
| Molecular Weight | 736.90 g/mol |
| Exact Mass | 736.43977747 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of (4aR,6aS,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/82717120-8643-11ee-8e33-4dd9dc9b44d8.jpg "2D Structure of (4aR,6aS,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 95.60% | 97.36% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.09% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.05% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.66% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.45% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.90% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.12% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.01% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.73% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.55% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.02% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 82.94% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.17% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.75% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.32% | 94.75% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.77% | 91.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.62% | 90.71% |
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.
| Lecaniodiscus cupanioides |
| PubChem | 162881978 |
| LOTUS | LTS0052693 |
| wikiData | Q104958890 |