(5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one
| Internal ID | 3eaa8668-2d60-4de2-9bda-310ac79e1858 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids > Curcuminoids |
| IUPAC Name | (5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one |
| SMILES (Canonical) | C1=CC(=CC=C1CCC(CC(=O)CCC2=CC=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1CC[C@@H](CC(=O)CCC2=CC=C(C=C2)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O |
| InChI | InChI=1S/C25H32O9/c26-14-21-22(30)23(31)24(32)25(34-21)33-20(12-6-16-3-9-18(28)10-4-16)13-19(29)11-5-15-1-7-17(27)8-2-15/h1-4,7-10,20-28,30-32H,5-6,11-14H2/t20-,21-,22-,23+,24-,25-/m0/s1 |
| InChI Key | PVPDIJGSCANSAG-YDUAIELLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H32O9 |
| Molecular Weight | 476.50 g/mol |
| Exact Mass | 476.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of (5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/d4eeda90-8753-11ee-9a56-65afe797606b.jpg "2D Structure of (5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one")
| 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 | 98.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.10% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.58% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.07% | 99.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 91.12% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.84% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.58% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.47% | 95.89% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.81% | 85.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.06% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.14% | 97.09% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 84.35% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.20% | 86.92% |
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.
| Alnus firma |
| PubChem | 54583463 |
| LOTUS | LTS0077973 |
| wikiData | Q105215551 |