[3,4,5-trihydroxy-6-[(4-hydroxy-3,6-dimethyl-2-oxo-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[8,7-b]furan-9-yl)methoxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
Internal ID | ceb3a679-435a-4aee-b70c-83c3bd95c110 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
IUPAC Name | [3,4,5-trihydroxy-6-[(4-hydroxy-3,6-dimethyl-2-oxo-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[8,7-b]furan-9-yl)methoxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate |
SMILES (Canonical) | CC1C2C(CC(=C3CC=C(C3C2OC1=O)COC4C(C(C(C(O4)COC(=O)CC5=CC=C(C=C5)O)O)O)O)C)O |
SMILES (Isomeric) | CC1C2C(CC(=C3CC=C(C3C2OC1=O)COC4C(C(C(C(O4)COC(=O)CC5=CC=C(C=C5)O)O)O)O)C)O |
InChI | InChI=1S/C29H36O11/c1-13-9-19(31)22-14(2)28(36)40-27(22)23-16(5-8-18(13)23)11-38-29-26(35)25(34)24(33)20(39-29)12-37-21(32)10-15-3-6-17(30)7-4-15/h3-7,14,19-20,22-27,29-31,33-35H,8-12H2,1-2H3 |
InChI Key | VKVWKJOINFYMQJ-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C29H36O11 |
Molecular Weight | 560.60 g/mol |
Exact Mass | 560.22576196 g/mol |
Topological Polar Surface Area (TPSA) | 172.00 Ų |
XlogP | -0.30 |
There are no found synonyms. |
![2D Structure of [3,4,5-trihydroxy-6-[(4-hydroxy-3,6-dimethyl-2-oxo-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[8,7-b]furan-9-yl)methoxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate 2D Structure of [3,4,5-trihydroxy-6-[(4-hydroxy-3,6-dimethyl-2-oxo-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[8,7-b]furan-9-yl)methoxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate](https://plantaedb.com/storage/docs/compounds/2023/11/09165120-8556-11ee-abe3-e710d10fa989.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 |
---|---|---|---|---|
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.54% | 85.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.66% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.29% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 95.65% | 98.95% |
CHEMBL3401 | O75469 | Pregnane X receptor | 91.97% | 94.73% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.63% | 99.17% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.28% | 94.80% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.85% | 89.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.38% | 94.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.25% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.02% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.85% | 95.56% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.42% | 95.89% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.38% | 97.09% |
CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.24% | 85.00% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.06% | 90.71% |
CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.54% | 90.93% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.47% | 92.50% |
CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.21% | 93.65% |
CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.17% | 82.38% |
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.
Crepidiastrum lanceolatum |
PubChem | 162930546 |
LOTUS | LTS0062697 |
wikiData | Q105288132 |