(1S,4aS,6aR,8R,9R,10aR,10bR,12aR)-4a,8,9-trihydroxy-10a,12a-dimethyl-1-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,6a,7,8,9,10,10b,11,12-dodecahydrochrysen-6-one
| Internal ID | f0a22189-71a1-4b63-a2fe-deb011a45b76 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1S,4aS,6aR,8R,9R,10aR,10bR,12aR)-4a,8,9-trihydroxy-10a,12a-dimethyl-1-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,6a,7,8,9,10,10b,11,12-dodecahydrochrysen-6-one |
| SMILES (Canonical) | CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCCC2C(C)(C(CCC(C)(C)O)O)O)O |
| SMILES (Isomeric) | C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@H]([C@@H](C4)O)O)C)[C@@]1(CCC[C@@H]2[C@](C)([C@H](CCC(C)(C)O)O)O)O |
| InChI | InChI=1S/C28H46O7/c1-24(2,33)11-9-23(32)27(5,34)22-7-6-10-28(35)17-13-19(29)18-14-20(30)21(31)15-25(18,3)16(17)8-12-26(22,28)4/h13,16,18,20-23,30-35H,6-12,14-15H2,1-5H3/t16-,18-,20+,21+,22-,23-,25+,26+,27+,28+/m0/s1 |
| InChI Key | LGXXLEPDYUEPOE-HRFRVXRASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O7 |
| Molecular Weight | 494.70 g/mol |
| Exact Mass | 494.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (1S,4aS,6aR,8R,9R,10aR,10bR,12aR)-4a,8,9-trihydroxy-10a,12a-dimethyl-1-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,6a,7,8,9,10,10b,11,12-dodecahydrochrysen-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/358c7a50-860a-11ee-b594-15f7a7bf3212.jpg "2D Structure of (1S,4aS,6aR,8R,9R,10aR,10bR,12aR)-4a,8,9-trihydroxy-10a,12a-dimethyl-1-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,6a,7,8,9,10,10b,11,12-dodecahydrochrysen-6-one")
| 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 | 99.19% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.41% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.76% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.29% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.28% | 98.95% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 93.42% | 94.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.40% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.09% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.65% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.45% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.36% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.51% | 96.61% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.49% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.60% | 97.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.15% | 97.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.05% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.76% | 91.07% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.55% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.41% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.86% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.33% | 93.99% |
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.
| Paris polyphylla |
| PubChem | 163036397 |
| LOTUS | LTS0077609 |
| wikiData | Q105151624 |