(2R,3S)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(R)-hydroxy-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]cyclopentan-1-one
Internal ID | a06a40c3-7ed9-48ba-b652-315045517bb3 |
Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
IUPAC Name | (2R,3S)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(R)-hydroxy-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]cyclopentan-1-one |
SMILES (Canonical) | COC1=C(C=CC(=C1)CC2C(CCC2=O)C(C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)O |
SMILES (Isomeric) | COC1=C(C=CC(=C1)C[C@@H]2[C@H](CCC2=O)[C@H](C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O |
InChI | InChI=1S/C27H34O11/c1-35-20-10-13(3-6-18(20)30)9-16-15(5-7-17(16)29)23(31)14-4-8-19(21(11-14)36-2)37-27-26(34)25(33)24(32)22(12-28)38-27/h3-4,6,8,10-11,15-16,22-28,30-34H,5,7,9,12H2,1-2H3/t15-,16+,22+,23-,24+,25-,26+,27+/m0/s1 |
InChI Key | BXHZZABZKYYAKX-LJAGATEPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C27H34O11 |
Molecular Weight | 534.60 g/mol |
Exact Mass | 534.21011190 g/mol |
Topological Polar Surface Area (TPSA) | 175.00 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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.25% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.76% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 98.01% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.91% | 85.14% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.22% | 95.89% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.50% | 99.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.82% | 94.45% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.80% | 95.89% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.36% | 92.62% |
CHEMBL2535 | P11166 | Glucose transporter | 90.35% | 98.75% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.17% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.21% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.08% | 89.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.08% | 94.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.92% | 92.94% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.87% | 86.33% |
CHEMBL5555 | O00767 | Acyl-CoA desaturase | 83.49% | 97.50% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.31% | 96.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.12% | 86.92% |
CHEMBL1255126 | O15151 | Protein Mdm4 | 81.53% | 90.20% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.45% | 97.14% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.53% | 99.15% |
CHEMBL4208 | P20618 | Proteasome component C5 | 80.16% | 90.00% |
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.
Eutrema salsugineum |
PubChem | 162870793 |
LOTUS | LTS0043885 |
wikiData | Q104948023 |