4a-[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,9,9,12a,14b-pentamethyl-10-oxo-1,3,4,5,6a,6b,7,8,8a,11,12,13,14,14a-tetradecahydropicene-2-carboxylic acid
| Internal ID | 246154ad-c84a-44ff-9b3c-2d501b581004 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 4a-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,9,9,12a,14b-pentamethyl-10-oxo-1,3,4,5,6a,6b,7,8,8a,11,12,13,14,14a-tetradecahydropicene-2-carboxylic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4(C6CCC7C(C6=CC5)CCC8C7(CCC(=O)C8(C)C)C)C)(C)C(=O)O)O)O)O)CO)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4(C6CCC7C(C6=CC5)CCC8C7(CCC(=O)C8(C)C)C)C)(C)C(=O)O)O)O)O)CO)O)O)O |
| InChI | InChI=1S/C47H72O19/c1-20-29(50)31(52)34(55)39(62-20)65-37-25(17-48)63-38(36(57)33(37)54)61-18-26-30(51)32(53)35(56)40(64-26)66-42(60)47-14-11-22-21-7-10-27-43(2,3)28(49)12-13-45(27,5)23(21)8-9-24(22)46(47,6)19-44(4,15-16-47)41(58)59/h11,20-21,23-27,29-40,48,50-57H,7-10,12-19H2,1-6H3,(H,58,59) |
| InChI Key | GAPPNJBBTBVNKP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H72O19 |
| Molecular Weight | 941.10 g/mol |
| Exact Mass | 940.46678006 g/mol |
| Topological Polar Surface Area (TPSA) | 309.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of 4a-[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,9,9,12a,14b-pentamethyl-10-oxo-1,3,4,5,6a,6b,7,8,8a,11,12,13,14,14a-tetradecahydropicene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/901c51c0-8650-11ee-ae2c-47f4af85beb6.jpg "2D Structure of 4a-[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,9,9,12a,14b-pentamethyl-10-oxo-1,3,4,5,6a,6b,7,8,8a,11,12,13,14,14a-tetradecahydropicene-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.00% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.92% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.68% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.67% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.78% | 95.93% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 93.35% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.42% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.89% | 94.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.82% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.12% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.47% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.56% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.42% | 92.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.18% | 97.36% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.78% | 86.92% |
| CHEMBL5028 | O14672 | ADAM10 | 84.60% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.25% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.61% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.67% | 90.08% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.66% | 95.83% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.30% | 97.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.24% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.09% | 89.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.05% | 81.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.75% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.39% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.35% | 95.89% |
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.
| Heptapleurum bodinieri |
| PubChem | 163018129 |
| LOTUS | LTS0074821 |
| wikiData | Q105005553 |