4,4,7a-trimethyl-2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,3a,5,7-tetrahydro-2H-1-benzofuran-6-one
Internal ID | aea49d4d-9e9c-4e68-94e6-fc79ef874f84 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
IUPAC Name | 4,4,7a-trimethyl-2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,3a,5,7-tetrahydro-2H-1-benzofuran-6-one |
SMILES (Canonical) | CC(C1CC2C(CC(=O)CC2(O1)C)(C)C)OC3C(C(C(C(O3)CO)O)O)O |
SMILES (Isomeric) | CC(C1CC2C(CC(=O)CC2(O1)C)(C)C)OC3C(C(C(C(O3)CO)O)O)O |
InChI | InChI=1S/C19H32O8/c1-9(25-17-16(24)15(23)14(22)12(8-20)26-17)11-5-13-18(2,3)6-10(21)7-19(13,4)27-11/h9,11-17,20,22-24H,5-8H2,1-4H3 |
InChI Key | SJXIMPSMCMVXCP-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C19H32O8 |
Molecular Weight | 388.50 g/mol |
Exact Mass | 388.20971797 g/mol |
Topological Polar Surface Area (TPSA) | 126.00 Ų |
XlogP | -0.40 |
There are no found synonyms. |
![2D Structure of 4,4,7a-trimethyl-2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,3a,5,7-tetrahydro-2H-1-benzofuran-6-one 2D Structure of 4,4,7a-trimethyl-2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,3a,5,7-tetrahydro-2H-1-benzofuran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/5dddcfa0-8565-11ee-9e5c-49bc2b63dd64.jpg)
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 | 98.48% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.39% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.58% | 97.25% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.28% | 96.61% |
CHEMBL2581 | P07339 | Cathepsin D | 91.55% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.54% | 97.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.97% | 85.14% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 87.36% | 95.93% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 86.47% | 97.79% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.86% | 95.56% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.71% | 83.82% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.21% | 96.77% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.00% | 95.83% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.34% | 94.73% |
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.
Breynia vitis-idaea |
PubChem | 162906715 |
LOTUS | LTS0096324 |
wikiData | Q105254618 |