5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Internal ID | cb8005f6-2757-4604-a57f-4e2833c7d559 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
IUPAC Name | 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)OC)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)OC)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O |
InChI | InChI=1S/C29H34O16/c1-10-19(32)22(35)24(37)28(42-10)41-9-17-20(33)23(36)25(38)29(45-17)43-12-7-14(31)18-16(8-12)44-26(27(40-3)21(18)34)11-4-5-15(39-2)13(30)6-11/h4-8,10,17,19-20,22-25,28-33,35-38H,9H2,1-3H3/t10-,17+,19-,20+,22+,23-,24+,25-,28+,29+/m0/s1 |
InChI Key | ZGHMHQGZMJLPND-HMLWMHQUSA-N |
Popularity | 0 references in papers |
Molecular Formula | C29H34O16 |
Molecular Weight | 638.60 g/mol |
Exact Mass | 638.18468499 g/mol |
Topological Polar Surface Area (TPSA) | 244.00 Ų |
XlogP | -0.60 |
There are no found synonyms. |
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 | 98.68% | 91.11% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.73% | 94.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.00% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.92% | 89.00% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 95.83% | 91.49% |
CHEMBL2581 | P07339 | Cathepsin D | 95.79% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.53% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.20% | 85.14% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.49% | 99.17% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.12% | 99.15% |
CHEMBL3401 | O75469 | Pregnane X receptor | 88.92% | 94.73% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.69% | 95.78% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.82% | 95.56% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.34% | 96.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.83% | 97.09% |
CHEMBL3194 | P02766 | Transthyretin | 83.98% | 90.71% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.91% | 86.92% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.38% | 95.89% |
CHEMBL4208 | P20618 | Proteasome component C5 | 82.04% | 90.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.33% | 94.45% |
CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.91% | 95.53% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.12% | 95.89% |
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.
Bidens pilosa |
PubChem | 163093672 |
LOTUS | LTS0237166 |
wikiData | Q105375193 |