1-O-[[(2S,3S,4S,5S,6S)-6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 5-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] (3R)-3-hydroxy-3-methylpentanedioate
Internal ID | 12b039bd-98f4-4955-91c6-2e12a83c4b15 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
IUPAC Name | 1-O-[[(2S,3S,4S,5S,6S)-6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 5-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] (3R)-3-hydroxy-3-methylpentanedioate |
SMILES (Canonical) | CC(CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C(C=C2)C3=CC(=O)C4=C(C(=C(C(=C4O3)OC)O)OC)O)OC)O)O)O)(CC(=O)OCC5C(C(C(C(O5)OC6=C(C(=C7C(=O)C=C(OC7=C6OC)C8=CC(=C(C=C8)O)OC)O)OC)O)O)O)O |
SMILES (Isomeric) | C[C@@](CC(=O)OC[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC2=C(C=C(C=C2)C3=CC(=O)C4=C(C(=C(C(=C4O3)OC)O)OC)O)OC)O)O)O)(CC(=O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)OC6=C(C(=C7C(=O)C=C(OC7=C6OC)C8=CC(=C(C=C8)O)OC)O)OC)O)O)O)O |
InChI | InChI=1S/C54H58O29/c1-54(69,16-32(58)76-18-30-36(60)40(64)42(66)52(81-30)80-25-11-9-21(13-29(25)71-3)27-14-23(56)34-38(62)47(72-4)44(68)49(74-6)45(34)78-27)17-33(59)77-19-31-37(61)41(65)43(67)53(82-31)83-51-48(73-5)39(63)35-24(57)15-26(79-46(35)50(51)75-7)20-8-10-22(55)28(12-20)70-2/h8-15,30-31,36-37,40-43,52-53,55,60-69H,16-19H2,1-7H3/t30-,31+,36+,37+,40-,41-,42-,43+,52+,53-,54+/m0/s1 |
InChI Key | MOGDUWJQHVRLBE-GCIBMILUSA-N |
Popularity | 0 references in papers |
Molecular Formula | C54H58O29 |
Molecular Weight | 1171.00 g/mol |
Exact Mass | 1170.30637581 g/mol |
Topological Polar Surface Area (TPSA) | 420.00 Ų |
XlogP | 0.80 |
There are no found synonyms. |
![2D Structure of 1-O-[[(2S,3S,4S,5S,6S)-6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 5-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] (3R)-3-hydroxy-3-methylpentanedioate 2D Structure of 1-O-[[(2S,3S,4S,5S,6S)-6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 5-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] (3R)-3-hydroxy-3-methylpentanedioate](https://plantaedb.com/storage/docs/compounds/2023/11/066a5140-84c6-11ee-902f-c3ca27436424.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 | 99.07% | 91.11% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.55% | 94.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.39% | 89.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.34% | 85.14% |
CHEMBL2581 | P07339 | Cathepsin D | 95.35% | 98.95% |
CHEMBL220 | P22303 | Acetylcholinesterase | 94.95% | 94.45% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.21% | 86.92% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.66% | 99.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.78% | 86.33% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.93% | 99.15% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.70% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.04% | 95.56% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.06% | 96.21% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 86.74% | 91.49% |
CHEMBL3401 | O75469 | Pregnane X receptor | 86.15% | 94.73% |
CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 85.87% | 98.11% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.24% | 96.90% |
CHEMBL3194 | P02766 | Transthyretin | 83.90% | 90.71% |
CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.82% | 95.56% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.76% | 95.64% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.57% | 94.45% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.55% | 95.89% |
CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.84% | 80.78% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.17% | 94.33% |
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.
Citrus medica |
PubChem | 162904044 |
LOTUS | LTS0204784 |
wikiData | Q105168881 |