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-2,6b,9,9,12a,14b-hexamethyl-10-oxo-3,4,5,6a,7,8,8a,11,12,13,14,14a-dodecahydro-1H-picene-2-carboxylic acid
| Internal ID | 11fbaa3f-dc12-4b20-b72d-84c82604b2b6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| 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-2,6b,9,9,12a,14b-hexamethyl-10-oxo-3,4,5,6a,7,8,8a,11,12,13,14,14a-dodecahydro-1H-picene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H74O19/c1-21-29(51)31(53)34(56)39(63-21)66-37-24(18-49)64-38(36(58)33(37)55)62-19-25-30(52)32(54)35(57)40(65-25)67-42(61)48-15-10-22-23(47(48,7)20-44(4,16-17-48)41(59)60)8-9-27-45(22,5)13-11-26-43(2,3)28(50)12-14-46(26,27)6/h10,21,23-27,29-40,49,51-58H,8-9,11-20H2,1-7H3,(H,59,60) |
| InChI Key | JBDHILIFNRJPRN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H74O19 |
| Molecular Weight | 955.10 g/mol |
| Exact Mass | 954.48243013 g/mol |
| Topological Polar Surface Area (TPSA) | 309.00 Ų |
| XlogP | 0.10 |
| 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-2,6b,9,9,12a,14b-hexamethyl-10-oxo-3,4,5,6a,7,8,8a,11,12,13,14,14a-dodecahydro-1H-picene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b6310340-84eb-11ee-9b64-dbdcf9aa28ed.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-2,6b,9,9,12a,14b-hexamethyl-10-oxo-3,4,5,6a,7,8,8a,11,12,13,14,14a-dodecahydro-1H-picene-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 | 98.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.63% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.83% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.31% | 97.36% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.66% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.13% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.72% | 81.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.88% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.70% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.13% | 95.93% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.93% | 93.04% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.32% | 92.50% |
| CHEMBL5028 | O14672 | ADAM10 | 84.49% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.38% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.94% | 96.38% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.48% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.88% | 95.89% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.52% | 87.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.39% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.50% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.52% | 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 | 162973252 |
| LOTUS | LTS0074505 |
| wikiData | Q105124257 |