[(3S,4R,5S)-5-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone
Internal ID | 0fb069aa-5838-4f81-8217-7961772d2baa |
Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
IUPAC Name | [(3S,4R,5S)-5-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone |
SMILES (Canonical) | COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O)OC)C4C(C(CO4)C(=O)C5=CC(=C(C(=C5)OC)O)OC)CO |
SMILES (Isomeric) | COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)OC)[C@@H]4[C@H]([C@@H](CO4)C(=O)C5=CC(=C(C(=C5)OC)O)OC)CO |
InChI | InChI=1S/C33H44O18/c1-43-18-5-14(6-19(44-2)24(18)38)23(37)17-11-47-27(16(17)9-34)15-7-20(45-3)28(21(8-15)46-4)50-31-29(26(40)25(39)22(10-35)49-31)51-32-30(41)33(42,12-36)13-48-32/h5-8,16-17,22,25-27,29-32,34-36,38-42H,9-13H2,1-4H3/t16-,17+,22+,25+,26-,27+,29+,30-,31-,32-,33+/m0/s1 |
InChI Key | ZHCGKRHZPHLAOZ-JSCFLOSVSA-N |
Popularity | 0 references in papers |
Molecular Formula | C33H44O18 |
Molecular Weight | 728.70 g/mol |
Exact Mass | 728.25276455 g/mol |
Topological Polar Surface Area (TPSA) | 262.00 Ų |
XlogP | -1.60 |
There are no found synonyms. |
![2D Structure of [(3S,4R,5S)-5-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone 2D Structure of [(3S,4R,5S)-5-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone](https://plantaedb.com/storage/docs/compounds/2023/11/d91b4940-8651-11ee-b1b9-318f8855d90a.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 | 99.56% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.96% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.35% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.11% | 89.00% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.99% | 96.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.98% | 86.33% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.91% | 99.17% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.01% | 86.92% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.76% | 94.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.71% | 97.09% |
CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.35% | 89.44% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.19% | 91.07% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.85% | 92.94% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.26% | 95.89% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.23% | 98.75% |
CHEMBL4208 | P20618 | Proteasome component C5 | 84.97% | 90.00% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.11% | 93.18% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.80% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.50% | 95.89% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.04% | 96.61% |
CHEMBL3401 | O75469 | Pregnane X receptor | 82.88% | 94.73% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 82.82% | 95.93% |
CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.09% | 85.49% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.57% | 91.19% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.12% | 97.14% |
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.
Albizia julibrissin |
PubChem | 163032595 |
LOTUS | LTS0239833 |
wikiData | Q105375560 |