Demethylcarolignan E
Internal ID | da725003-567c-48ce-b341-722daf9749a3 |
Taxonomy | Lignans, neolignans and related compounds |
IUPAC Name | 3-[3-hydroxy-4-[(1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxyphenyl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
SMILES (Canonical) | COC1=C(C=CC(=C1)C=CC(=O)OCCCC2=CC(=C(C=C2)OC(COC(=O)C=CC3=CC(=C(C=C3)O)OC)C(C4=CC(=C(C=C4)O)OC)O)O)O |
SMILES (Isomeric) | COC1=C(C=CC(=C1)/C=C/C(=O)OCCCC2=CC(=C(C=C2)O[C@@H](COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)[C@H](C4=CC(=C(C=C4)O)OC)O)O)O |
InChI | InChI=1S/C39H40O13/c1-47-33-20-25(6-12-28(33)40)9-16-37(44)50-18-4-5-24-8-15-32(31(43)19-24)52-36(39(46)27-11-14-30(42)35(22-27)49-3)23-51-38(45)17-10-26-7-13-29(41)34(21-26)48-2/h6-17,19-22,36,39-43,46H,4-5,18,23H2,1-3H3/b16-9+,17-10+/t36-,39-/m0/s1 |
InChI Key | GSGRJWMOIKUHLN-DZOJLRKVSA-N |
Popularity | 2 references in papers |
Molecular Formula | C39H40O13 |
Molecular Weight | 716.70 g/mol |
Exact Mass | 716.24689133 g/mol |
Topological Polar Surface Area (TPSA) | 191.00 Ų |
XlogP | 5.90 |
873694-46-3 |
3-[3-hydroxy-4-[(1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxyphenyl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
(7S,8S)-Demethylcarolignan E |
CHEMBL3589243 |
HY-N7589 |
CS-0134413 |
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 3-[3-hydroxy-4-[[(1S,2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-[[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]methyl]ethyl]oxy]phenyl]propyl ester, (2E)- |
3-[3-hydroxy-4-[(1S,2S)-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-[[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxymethyl]ethoxy]phenyl]propyl (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate |
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 | 99.12% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.95% | 86.33% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.06% | 96.00% |
CHEMBL2581 | P07339 | Cathepsin D | 96.34% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.10% | 94.45% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.09% | 99.17% |
CHEMBL3194 | P02766 | Transthyretin | 94.76% | 90.71% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.31% | 95.17% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.63% | 91.11% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.83% | 90.71% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.90% | 95.56% |
CHEMBL4208 | P20618 | Proteasome component C5 | 87.75% | 90.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.54% | 89.00% |
CHEMBL2535 | P11166 | Glucose transporter | 87.04% | 98.75% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.70% | 96.95% |
CHEMBL1255126 | O15151 | Protein Mdm4 | 85.24% | 90.20% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.00% | 95.89% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.64% | 97.21% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.10% | 100.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.48% | 86.92% |
CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.24% | 80.78% |
CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.05% | 90.24% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.56% | 89.62% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.25% | 95.89% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.62% | 89.50% |
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.
Abelmoschus ficulneus |
Hibiscus taiwanensis |
PubChem | 5274621 |
LOTUS | LTS0141810 |
wikiData | Q105017133 |