[3,4,5-Trihydroxy-6-[(5-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl)methoxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
| Internal ID | cb5f6ae3-d584-4f61-912a-4b7767168866 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [3,4,5-trihydroxy-6-[(5-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl)methoxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate |
| SMILES (Canonical) | CC1=C2CC=C(C2C3C(CC1O)C(=C)C(=O)O3)COC4C(C(C(C(O4)COC(=O)CC5=CC=C(C=C5)O)O)O)O |
| SMILES (Isomeric) | CC1=C2CC=C(C2C3C(CC1O)C(=C)C(=O)O3)COC4C(C(C(C(O4)COC(=O)CC5=CC=C(C=C5)O)O)O)O |
| InChI | InChI=1S/C29H34O11/c1-13-18-8-5-16(23(18)27-19(10-20(13)31)14(2)28(36)40-27)11-38-29-26(35)25(34)24(33)21(39-29)12-37-22(32)9-15-3-6-17(30)7-4-15/h3-7,19-21,23-27,29-31,33-35H,2,8-12H2,1H3 |
| InChI Key | ANQGAHXFJKEEEO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34O11 |
| Molecular Weight | 558.60 g/mol |
| Exact Mass | 558.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-[(5-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl)methoxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3144b350-86c8-11ee-a07d-73634de7ecfc.jpg "2D Structure of [3,4,5-Trihydroxy-6-[(5-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl)methoxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.43% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.25% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.25% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.54% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.63% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.75% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.61% | 99.17% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.51% | 90.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.32% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.49% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.14% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.59% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.17% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.55% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.25% | 85.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.05% | 96.61% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.22% | 85.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.13% | 97.36% |
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 denticulatum subsp. denticulatum |
| Crepidiastrum lanceolatum |
| PubChem | 73817485 |
| LOTUS | LTS0124829 |
| wikiData | Q104399040 |