2-[4-[(3aS,6aR)-6-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
Internal ID | dea97b43-3d39-4bac-acee-2fef6723c5c9 |
Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans |
IUPAC Name | 2-[4-[(3aS,6aR)-6-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol |
SMILES (Canonical) | COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC(CO)C(C6=CC(=C(C=C6)O)OC)O)OC |
SMILES (Isomeric) | COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)C3[C@@H]4COC([C@H]4CO3)C5=CC(=C(C(=C5)OC)OC(CO)C(C6=CC(=C(C=C6)O)OC)O)OC |
InChI | InChI=1S/C42H50O16/c1-49-29-11-21(7-9-27(29)45)37(47)35(17-43)57-41-31(51-3)13-23(14-32(41)52-4)39-25-19-56-40(26(25)20-55-39)24-15-33(53-5)42(34(16-24)54-6)58-36(18-44)38(48)22-8-10-28(46)30(12-22)50-2/h7-16,25-26,35-40,43-48H,17-20H2,1-6H3/t25-,26+,35?,36?,37?,38?,39?,40? |
InChI Key | LSWNERGQFCAXLI-BOIKQYJXSA-N |
Popularity | 0 references in papers |
Molecular Formula | C42H50O16 |
Molecular Weight | 810.80 g/mol |
Exact Mass | 810.30988550 g/mol |
Topological Polar Surface Area (TPSA) | 214.00 Ų |
XlogP | 2.60 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.35% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.25% | 91.11% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 94.57% | 89.62% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.74% | 99.15% |
CHEMBL2581 | P07339 | Cathepsin D | 91.11% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.05% | 95.56% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.50% | 99.17% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.84% | 85.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.44% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.09% | 89.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.07% | 97.09% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.51% | 92.62% |
CHEMBL2535 | P11166 | Glucose transporter | 84.63% | 98.75% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.12% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.91% | 94.45% |
CHEMBL4208 | P20618 | Proteasome component C5 | 81.53% | 90.00% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.90% | 96.00% |
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.
Hedyotis lawsoniae |
Pluchea indica |
PubChem | 137705295 |
LOTUS | LTS0089758 |
wikiData | Q105156798 |