4-[2-[5-[[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
| Internal ID | 7c3bc2b3-201f-4a28-ab3b-edee334fc40a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 4-[2-[5-[[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
| SMILES (Canonical) | CC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C)COC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O |
| SMILES (Isomeric) | CC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C)COC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O |
| InChI | InChI=1S/C31H48O12/c1-17-5-8-21-29(2,10-4-11-30(21,3)19(17)7-6-18-9-12-39-26(18)37)15-40-27-24(23(35)22(34)20(13-32)42-27)43-28-25(36)31(38,14-33)16-41-28/h9,19-25,27-28,32-36,38H,1,4-8,10-16H2,2-3H3 |
| InChI Key | OOQRHGBPHULERW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48O12 |
| Molecular Weight | 612.70 g/mol |
| Exact Mass | 612.31457696 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of 4-[2-[5-[[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/8eeeaf70-855b-11ee-a14b-992946a050df.jpg "2D Structure of 4-[2-[5-[[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.22% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.20% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.33% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.86% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.76% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.84% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.04% | 94.45% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 91.86% | 83.57% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.49% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.59% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.94% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.24% | 86.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.05% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.84% | 92.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.90% | 92.88% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.04% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.53% | 97.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.12% | 96.61% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.10% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.01% | 94.73% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.07% | 82.69% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.72% | 95.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.17% | 91.24% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.00% | 99.18% |
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.
| Andrographis paniculata |
| PubChem | 73008216 |
| LOTUS | LTS0030343 |
| wikiData | Q105195552 |