longipedumin A
| Internal ID | 1c1c26cd-3a28-4b70-93fb-6620dc0a752d |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(9R,10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C=CC5=CC=CC=C5)OCO4)OC)O)OC)OC |
| SMILES (Isomeric) | C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]1C)OC(=O)/C=C/C5=CC=CC=C5)OCO4)OC)O)OC)OC |
| InChI | InChI=1S/C31H32O8/c1-17-13-20-14-22(34-3)29(35-4)27(33)25(20)26-21(15-23-30(31(26)36-5)38-16-37-23)28(18(17)2)39-24(32)12-11-19-9-7-6-8-10-19/h6-12,14-15,17-18,28,33H,13,16H2,1-5H3/b12-11+/t17-,18-,28-/m1/s1 |
| InChI Key | MWCNCFCBBXKOCI-CMTGZUNTSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C31H32O8 |
| Molecular Weight | 532.60 g/mol |
| Exact Mass | 532.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 92.70 Ų |
| XlogP | 6.30 |
| CHEBI:66591 |
| Longepidunin A |
| 1-demethylkadsuphilin A |
| CHEMBL526170 |
| Q27135206 |
| (6R,7R,8R)-1-hydroxy-2,3,13-trimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl (2E)-3-phenylprop-2-enoate |
| [(9R,10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] (E)-3-phenylprop-2-enoate |
| 2-Propenoic acid, 3-phenyl-, (6R,7R,8R)-5,6,7,8-tetrahydro-1-hydroxy-2,3,13-trimethoxy-6,7-dimethylbenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl ester, (2E)- |
| 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 | 99.30% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.56% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.71% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.71% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.34% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.13% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.67% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.20% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.05% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.40% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.93% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 84.86% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.67% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.49% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.75% | 96.95% |
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.
| Carpinus cordata |
| Erodium cicutarium |
| Kadsura longepedunculata |
| Rosa davurica |
| PubChem | 11635141 |
| LOTUS | LTS0171700 |
| wikiData | Q105034214 |