Mer NF5003E
| Internal ID | 1fabb47a-63f0-47fe-8221-3a6ddec73f71 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-7'-carbaldehyde |
| SMILES (Canonical) | CC1CCC2C(C(CCC2(C13CC4=C(C=C(C(=C4O3)C=O)CO)O)C)O)(C)C |
| SMILES (Isomeric) | CC1CCC2C(C(CCC2(C13CC4=C(C=C(C(=C4O3)C=O)CO)O)C)O)(C)C |
| InChI | InChI=1S/C23H32O5/c1-13-5-6-18-21(2,3)19(27)7-8-22(18,4)23(13)10-15-17(26)9-14(11-24)16(12-25)20(15)28-23/h9,12-13,18-19,24,26-27H,5-8,10-11H2,1-4H3 |
| InChI Key | QKXGRPHIBLICSC-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C23H32O5 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.50 |
| 159121-98-9 |
| 3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-7'-carbaldehyde |
| Mer-NF5003E |
| ATCC 20928 factor C |
| DTXSID80936055 |
| BS-1506 |
| (1'R-(1'alpha,2'alpha,4'aalpha,6'alpha,8'abeta))-3',4',4'a,5',6',7',8',8'a-Octahydro-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethylspiro(benzofuran-2(3H),1'(2'H)-naphthalene)-7-carboxaldehyde |
| 3',4',4'a,5',6',7',8',8'a-Octahydro-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethylspiro(benzofuran-2(3H),1'(2'H)-naphthalene)-7-carboxaldehyde (1'R-(1'alpha,2'alpha,4'aalpha,6'alpha,8'abeta))- |
| Mer-NF-5003-E; L-671776-B o L-671776 |
| 4,6'-Dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,5',6',7',8',8'a-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-7-carbaldehyde |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 | 98.50% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.97% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.84% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.01% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.60% | 93.40% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 89.81% | 98.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.19% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.40% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.97% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.00% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.93% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.14% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.12% | 92.94% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.42% | 86.00% |
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.
| Taxus cuspidata |
| PubChem | 158362 |
| LOTUS | LTS0213231 |
| wikiData | Q105307178 |