(2R,4aS,4bR,6aR,8S,10aR,10bR,12R)-12-hydroxy-2-[(2R,3R)-2-hydroxy-3-methyl-4-oxopentyl]-4a,4b,7,7,10a-pentamethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylic acid
| Internal ID | 5d2c0e86-c53e-4bfe-8be0-4497247d242f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (2R,4aS,4bR,6aR,8S,10aR,10bR,12R)-12-hydroxy-2-[(2R,3R)-2-hydroxy-3-methyl-4-oxopentyl]-4a,4b,7,7,10a-pentamethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylic acid |
| SMILES (Canonical) | CC(C(CC1(CCC2(C(=C1)C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)C(=O)O)O)C(=O)C |
| SMILES (Isomeric) | C[C@H]([C@@H](C[C@@]1(CC[C@@]2(C(=C1)[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)C(=O)O)O)C(=O)C |
| InChI | InChI=1S/C36H58O11/c1-18(19(2)38)22(40)16-36(31(44)45)13-12-34(6)20(15-36)21(39)14-25-33(5)10-9-26(32(3,4)24(33)8-11-35(25,34)7)47-30-29(43)28(42)27(41)23(17-37)46-30/h15,18,21-30,37,39-43H,8-14,16-17H2,1-7H3,(H,44,45)/t18-,21+,22+,23+,24-,25+,26-,27+,28-,29+,30-,33-,34+,35+,36-/m0/s1 |
| InChI Key | WXUNJHWLNXWETA-LKKCIFMASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H58O11 |
| Molecular Weight | 666.80 g/mol |
| Exact Mass | 666.39791266 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of (2R,4aS,4bR,6aR,8S,10aR,10bR,12R)-12-hydroxy-2-[(2R,3R)-2-hydroxy-3-methyl-4-oxopentyl]-4a,4b,7,7,10a-pentamethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b434a6e0-869f-11ee-a70d-590d3c3a7b70.jpg "2D Structure of (2R,4aS,4bR,6aR,8S,10aR,10bR,12R)-12-hydroxy-2-[(2R,3R)-2-hydroxy-3-methyl-4-oxopentyl]-4a,4b,7,7,10a-pentamethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.29% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.24% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.60% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.92% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.28% | 98.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.05% | 98.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.53% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.42% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.97% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.67% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 82.80% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.57% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.49% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.92% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.62% | 99.17% |
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.
| Elsholtzia bodinieri |
| PubChem | 163194623 |
| LOTUS | LTS0199612 |
| wikiData | Q105314964 |