[8-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5'-(furan-3-yl)-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-5,3'-oxolane]-1-yl]methyl acetate
| Internal ID | 6e6614a2-5671-4e7e-90cd-8d21ffbba31e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [8-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5'-(furan-3-yl)-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-5,3'-oxolane]-1-yl]methyl acetate |
| SMILES (Canonical) | CC1CC(C2=C(CCCC2C13CC(OC3=O)C4=COC=C4)COC(=O)C)OC5C(C(C(C(O5)CO)O)O)OC(=O)C |
| SMILES (Isomeric) | CC1CC(C2=C(CCCC2C13CC(OC3=O)C4=COC=C4)COC(=O)C)OC5C(C(C(C(O5)CO)O)O)OC(=O)C |
| InChI | InChI=1S/C29H38O12/c1-14-9-20(39-27-26(38-16(3)32)25(34)24(33)22(11-30)40-27)23-18(13-37-15(2)31)5-4-6-19(23)29(14)10-21(41-28(29)35)17-7-8-36-12-17/h7-8,12,14,19-22,24-27,30,33-34H,4-6,9-11,13H2,1-3H3 |
| InChI Key | SKRDIJQANJDROJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38O12 |
| Molecular Weight | 578.60 g/mol |
| Exact Mass | 578.23632664 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of [8-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5'-(furan-3-yl)-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-5,3'-oxolane]-1-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f0263760-8542-11ee-9ba7-112bab29c16f.jpg "2D Structure of [8-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5'-(furan-3-yl)-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-5,3'-oxolane]-1-yl]methyl acetate")
| 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 | 97.63% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.38% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.56% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.78% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.08% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.17% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.15% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.00% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.83% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.56% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.35% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.38% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.25% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.98% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.24% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.73% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.36% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.16% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.79% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.57% | 95.50% |
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.
| Teucrium flavum |
| PubChem | 162938244 |
| LOTUS | LTS0182043 |
| wikiData | Q105255003 |