(2R,3R,4S,5S,6R)-2-[[(2S,3S)-2-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | 581f8c96-a41e-48ae-8b4b-686a1dc2cf3b |
Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(2S,3S)-2-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | COC1=CC(=CC2=C1OC(C2COC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C(=C4)OC)OC(CO)C(C5=CC(=C(C=C5)O)OC)O)OC)CCCO |
SMILES (Isomeric) | COC1=CC(=CC2=C1O[C@@H]([C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C(=C4)OC)O[C@@H](CO)[C@@H](C5=CC(=C(C=C5)O)OC)O)OC)CCCO |
InChI | InChI=1S/C37H48O16/c1-46-24-12-19(7-8-23(24)41)30(42)28(15-39)51-36-26(48-3)13-20(14-27(36)49-4)34-22(17-50-37-33(45)32(44)31(43)29(16-40)52-37)21-10-18(6-5-9-38)11-25(47-2)35(21)53-34/h7-8,10-14,22,28-34,37-45H,5-6,9,15-17H2,1-4H3/t22-,28+,29-,30-,31-,32+,33-,34-,37-/m1/s1 |
InChI Key | NLDGSHLJCGHSMC-IZPLGQCGSA-N |
Popularity | 0 references in papers |
Molecular Formula | C37H48O16 |
Molecular Weight | 748.80 g/mol |
Exact Mass | 748.29423544 g/mol |
Topological Polar Surface Area (TPSA) | 236.00 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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.34% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.08% | 85.14% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.54% | 91.11% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.38% | 99.17% |
CHEMBL2581 | P07339 | Cathepsin D | 95.19% | 98.95% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.43% | 99.15% |
CHEMBL3401 | O75469 | Pregnane X receptor | 90.23% | 94.73% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.59% | 89.62% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.49% | 95.56% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.46% | 86.92% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.40% | 95.89% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.94% | 96.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.83% | 86.33% |
CHEMBL2535 | P11166 | Glucose transporter | 85.77% | 98.75% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.58% | 89.00% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.03% | 93.18% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.01% | 94.45% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.82% | 96.61% |
CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.41% | 97.50% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.80% | 97.36% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.52% | 92.62% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.12% | 95.83% |
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.
Alangium premnifolium |
PubChem | 162899230 |
LOTUS | LTS0042678 |
wikiData | Q105181284 |