(+)-(7''S,8S,8'R,8''S)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol
| Internal ID | dc35c522-c8fb-491c-8cb7-c3b194fabf59 |
| Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans |
| IUPAC Name | 4-[(2S,3R)-4-[4-[(1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-2,3-dimethylbutyl]-2-methoxyphenol |
| SMILES (Canonical) | CC(CC1=CC(=C(C=C1)O)OC)C(C)CC2=CC(=C(C(=C2)OC)OC(C)C(C3=CC(=C(C=C3)O)OC)O)OC |
| SMILES (Isomeric) | C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)CC2=CC(=C(C(=C2)OC)O[C@@H](C)[C@H](C3=CC(=C(C=C3)O)OC)O)OC |
| InChI | InChI=1S/C31H40O8/c1-18(12-21-8-10-24(32)26(14-21)35-4)19(2)13-22-15-28(37-6)31(29(16-22)38-7)39-20(3)30(34)23-9-11-25(33)27(17-23)36-5/h8-11,14-20,30,32-34H,12-13H2,1-7H3/t18-,19+,20-,30+/m0/s1 |
| InChI Key | SXBVVAJDHDRCBF-RIDHQVKPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H40O8 |
| Molecular Weight | 540.60 g/mol |
| Exact Mass | 540.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 6.10 |
| (+)-(7''S,8S,8'R,8''S)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol |
| CHEMBL1812647 |
| Q27136643 |
| (1S,2S)-1-(3-Methoxy-4-hydroxyphenyl)-2-[2,6-dimethoxy-4-[(2R,3S)-2,3-dimethyl-4-(3-methoxy-4-hydroxyphenyl)butyl]phenoxy]-1-propanol |
| 4-[(1S,2S)-1-Hydroxy-2-{4-[(2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2,6-dimethoxyphenoxy}propyl]-2-methoxyphenol |
| 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 | 98.34% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.49% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.59% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.20% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.75% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.62% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.64% | 90.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 92.03% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.58% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.14% | 98.75% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 89.56% | 92.68% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.37% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.43% | 89.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.13% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.85% | 95.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.75% | 89.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.47% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.09% | 92.62% |
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.
| Machilus robusta |
| PubChem | 53344595 |
| NPASS | NPC291101 |
| ChEMBL | CHEMBL1812647 |
| LOTUS | LTS0084741 |
| wikiData | Q27136643 |