[(2R,3S,4S,5R,6R)-6-[[(3S,3aS,5R,9aR,9bS)-5-hydroxy-3,6-dimethyl-2-oxo-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[8,7-b]furan-9-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
Internal ID | acf18079-fca5-423f-99a3-0fdc3170a16f |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
IUPAC Name | [(2R,3S,4S,5R,6R)-6-[[(3S,3aS,5R,9aR,9bS)-5-hydroxy-3,6-dimethyl-2-oxo-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[8,7-b]furan-9-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate |
SMILES (Canonical) | CC1C2CC(C(=C3CC=C(C3C2OC1=O)COC4C(C(C(C(O4)COC(=O)CC5=CC=C(C=C5)O)O)O)O)C)O |
SMILES (Isomeric) | C[C@H]1[C@@H]2C[C@H](C(=C3CC=C([C@@H]3[C@H]2OC1=O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC5=CC=C(C=C5)O)O)O)O)C)O |
InChI | InChI=1S/C29H36O11/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/h3-7,14,19-21,23-27,29-31,33-35H,8-12H2,1-2H3/t14-,19-,20+,21+,23-,24+,25-,26+,27-,29+/m0/s1 |
InChI Key | RXSKLDPLNDXENS-MVDAHXLOSA-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 | -0.50 |
There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-6-[[(3S,3aS,5R,9aR,9bS)-5-hydroxy-3,6-dimethyl-2-oxo-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[8,7-b]furan-9-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate 2D Structure of [(2R,3S,4S,5R,6R)-6-[[(3S,3aS,5R,9aR,9bS)-5-hydroxy-3,6-dimethyl-2-oxo-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[8,7-b]furan-9-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate](https://plantaedb.com/storage/docs/compounds/2023/11/0c2e6ef0-84e6-11ee-8440-ad19540af90c.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 | 96.82% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.91% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 92.33% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.84% | 97.09% |
CHEMBL3401 | O75469 | Pregnane X receptor | 91.36% | 94.73% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.17% | 85.14% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.99% | 99.17% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.92% | 94.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.25% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.74% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.66% | 86.33% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.36% | 95.89% |
CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.23% | 90.93% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.44% | 96.95% |
CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.46% | 85.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.54% | 95.89% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.36% | 92.50% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.25% | 96.61% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.11% | 90.71% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.98% | 94.80% |
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 | 21580543 |
LOTUS | LTS0211108 |
wikiData | Q105247275 |