(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-[(5R)-5-hydroxy-7-(4-hydroxyphenyl)heptyl]phenoxy]oxane-3,4,5-triol
Internal ID | d65d5867-972f-4440-9dbd-45f5ba7334eb |
Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
IUPAC Name | (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-[(5R)-5-hydroxy-7-(4-hydroxyphenyl)heptyl]phenoxy]oxane-3,4,5-triol |
SMILES (Canonical) | C1C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)CCCCC(CCC4=CC=C(C=C4)O)O)O)O)O)O)(CO)O |
SMILES (Isomeric) | C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)CCCC[C@H](CCC4=CC=C(C=C4)O)O)O)O)O)O)(CO)O |
InChI | InChI=1S/C30H42O12/c31-16-30(38)17-40-29(27(30)37)39-15-23-24(34)25(35)26(36)28(42-23)41-22-13-8-18(9-14-22)3-1-2-4-20(32)10-5-19-6-11-21(33)12-7-19/h6-9,11-14,20,23-29,31-38H,1-5,10,15-17H2/t20-,23-,24-,25+,26-,27+,28-,29-,30-/m1/s1 |
InChI Key | LWKTZNWGJCDICZ-JDJSMUMXSA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H42O12 |
Molecular Weight | 594.60 g/mol |
Exact Mass | 594.26762677 g/mol |
Topological Polar Surface Area (TPSA) | 199.00 Ų |
XlogP | 0.80 |
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 | 99.34% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 98.14% | 95.93% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.35% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.87% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.45% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 94.88% | 98.95% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.91% | 95.89% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.86% | 95.89% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.10% | 94.62% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 90.34% | 98.35% |
CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 89.75% | 94.97% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.40% | 94.00% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.41% | 100.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.71% | 99.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.50% | 95.56% |
CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.31% | 94.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.85% | 86.92% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.39% | 93.18% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.16% | 97.21% |
CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 83.05% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.98% | 86.33% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.88% | 95.83% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.79% | 92.94% |
CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.65% | 100.00% |
CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.43% | 85.00% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.04% | 96.95% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.67% | 85.31% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.89% | 89.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 80.36% | 94.73% |
CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.32% | 92.32% |
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.
Acer triflorum |
PubChem | 10393688 |
LOTUS | LTS0059950 |
wikiData | Q105158371 |