7-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
Internal ID | 52fd56f2-f0df-4ef1-84ef-451538d82a65 |
Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
IUPAC Name | 7-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one |
SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)OC)OC)OC)O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)C)O)OC8C(C(C(C(O8)CO)O)O)O)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=C(C(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)OC)OC)OC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O)O)O)O |
InChI | InChI=1S/C48H66O29/c1-15-26(50)32(56)35(59)44(70-15)68-14-24-31(55)43(39(63)48(75-24)72-21-10-20-25(41(66-5)40(21)65-4)28(52)19(12-67-20)17-6-8-18(64-3)9-7-17)77-47-37(61)34(58)30(54)23(74-47)13-69-45-38(62)42(27(51)16(2)71-45)76-46-36(60)33(57)29(53)22(11-49)73-46/h6-10,12,15-16,22-24,26-27,29-39,42-51,53-63H,11,13-14H2,1-5H3/t15-,16-,22+,23+,24+,26-,27-,29+,30+,31+,32+,33-,34-,35+,36+,37+,38+,39+,42+,43-,44+,45+,46-,47-,48+/m0/s1 |
InChI Key | IIGCNRDWUBPISB-XTWJWPKCSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C48H66O29 |
Molecular Weight | 1107.00 g/mol |
Exact Mass | 1106.36897606 g/mol |
Topological Polar Surface Area (TPSA) | 430.00 Ų |
XlogP | -5.50 |
There are no found synonyms. |
![2D Structure of 7-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one 2D Structure of 7-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/72148f40-8545-11ee-8db7-6fce9e896310.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 | 99.15% | 91.11% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.96% | 86.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.92% | 94.00% |
CHEMBL2581 | P07339 | Cathepsin D | 94.90% | 98.95% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 94.52% | 86.92% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.18% | 96.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.37% | 89.00% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 91.85% | 92.98% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.81% | 96.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.89% | 99.17% |
CHEMBL1907 | P15144 | Aminopeptidase N | 89.35% | 93.31% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.99% | 95.56% |
CHEMBL4208 | P20618 | Proteasome component C5 | 88.15% | 90.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 87.31% | 95.93% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.18% | 95.83% |
CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.60% | 87.67% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.81% | 95.89% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.35% | 81.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.62% | 85.14% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.12% | 97.09% |
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.
Baphia pubescens |
PubChem | 44588351 |
LOTUS | LTS0152588 |
wikiData | Q105113450 |