3-[4-[(1R,2S)-1-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxy-3-methoxyphenyl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Internal ID | 6b6d76df-458d-4b8e-a903-709b360d267f |
Taxonomy | Lignans, neolignans and related compounds |
IUPAC Name | 3-[4-[(1R,2S)-1-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxy-3-methoxyphenyl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
SMILES (Canonical) | COC1=C(C=C(C=C1)C(C(COC(=O)C=CC2=CC(=C(C=C2)O)OC)OC3=C(C=C(C=C3)CCCOC(=O)C=CC4=CC(=C(C=C4)O)OC)OC)O)O |
SMILES (Isomeric) | COC1=C(C=C(C=C1)[C@H]([C@H](COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)OC3=C(C=C(C=C3)CCCOC(=O)/C=C/C4=CC(=C(C=C4)O)OC)OC)O)O |
InChI | InChI=1S/C40H42O13/c1-47-32-16-12-28(23-31(32)43)40(46)37(24-52-39(45)18-11-27-8-14-30(42)35(21-27)49-3)53-33-15-9-25(22-36(33)50-4)6-5-19-51-38(44)17-10-26-7-13-29(41)34(20-26)48-2/h7-18,20-23,37,40-43,46H,5-6,19,24H2,1-4H3/b17-10+,18-11+/t37-,40+/m0/s1 |
InChI Key | KKLMVWZOQVHRCK-MOLXBTQUSA-N |
Popularity | 0 references in papers |
Molecular Formula | C40H42O13 |
Molecular Weight | 730.80 g/mol |
Exact Mass | 730.26254139 g/mol |
Topological Polar Surface Area (TPSA) | 180.00 Ų |
XlogP | 6.20 |
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 | 99.31% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.97% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 97.46% | 98.95% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.72% | 96.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.53% | 99.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.61% | 94.45% |
CHEMBL3194 | P02766 | Transthyretin | 92.12% | 90.71% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.77% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.35% | 85.14% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.29% | 90.71% |
CHEMBL2535 | P11166 | Glucose transporter | 88.94% | 98.75% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.13% | 89.00% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.03% | 95.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.56% | 95.56% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 84.61% | 91.49% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.84% | 89.62% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.42% | 100.00% |
CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 83.26% | 89.33% |
CHEMBL4208 | P20618 | Proteasome component C5 | 83.22% | 90.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.05% | 95.89% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.98% | 89.50% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.41% | 86.92% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.31% | 95.89% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.12% | 91.71% |
CHEMBL1255126 | O15151 | Protein Mdm4 | 81.40% | 90.20% |
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.
Durio zibethinus |
PubChem | 163188172 |
LOTUS | LTS0112873 |
wikiData | Q105142247 |