2-[4-[2-[3-(3,5-Dihydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-4-yl]ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | adb4197b-f687-4990-97ca-ff01af9ce82d |
Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
IUPAC Name | 2-[4-[2-[3-(3,5-dihydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-4-yl]ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | C1=CC(=CC=C1CCC2=C3C(C(OC3=CC(=C2)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)C7=CC(=CC(=C7)O)O)OC8C(C(C(C(O8)CO)O)O)O |
SMILES (Isomeric) | C1=CC(=CC=C1CCC2=C3C(C(OC3=CC(=C2)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)C7=CC(=CC(=C7)O)O)OC8C(C(C(C(O8)CO)O)O)O |
InChI | InChI=1S/C46H54O21/c47-16-29-34(52)37(55)40(58)44(65-29)61-25-7-2-19(3-8-25)1-4-21-13-27(63-46-42(60)39(57)36(54)31(18-49)67-46)15-28-32(21)33(22-11-23(50)14-24(51)12-22)43(64-28)20-5-9-26(10-6-20)62-45-41(59)38(56)35(53)30(17-48)66-45/h2-3,5-15,29-31,33-60H,1,4,16-18H2 |
InChI Key | YKQIOXSOOINALW-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C46H54O21 |
Molecular Weight | 942.90 g/mol |
Exact Mass | 942.31575873 g/mol |
Topological Polar Surface Area (TPSA) | 348.00 Ų |
XlogP | -0.10 |
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 | 99.48% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.33% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.98% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 91.90% | 98.95% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 91.39% | 83.57% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.96% | 86.92% |
CHEMBL3401 | O75469 | Pregnane X receptor | 90.52% | 94.73% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.46% | 99.17% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.09% | 94.00% |
CHEMBL233 | P35372 | Mu opioid receptor | 88.31% | 97.93% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.23% | 95.89% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 86.18% | 95.93% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.06% | 86.33% |
CHEMBL4208 | P20618 | Proteasome component C5 | 85.86% | 90.00% |
CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 85.37% | 96.37% |
CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.73% | 96.09% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.66% | 97.36% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.03% | 99.15% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.33% | 92.62% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.07% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.04% | 89.00% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.00% | 95.78% |
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.
Welwitschia mirabilis |
PubChem | 162911758 |
LOTUS | LTS0088268 |
wikiData | Q105349847 |