(1R,9R,12S,14R)-3-(6-hydroxy-1-benzofuran-2-yl)-9,13,13-trimethyl-4-(3-methylbut-2-enyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-5-ol
| Internal ID | 8b76a067-de9a-41fd-9d12-05ef71f3a6d2 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | (1R,9R,12S,14R)-3-(6-hydroxy-1-benzofuran-2-yl)-9,13,13-trimethyl-4-(3-methylbut-2-enyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-5-ol |
| SMILES (Canonical) | CC(=CCC1=C(C2=C(C=C1O)OC3(CCC4C3C2C4(C)C)C)C5=CC6=C(O5)C=C(C=C6)O)C |
| SMILES (Isomeric) | CC(=CCC1=C(C2=C(C=C1O)O[C@@]3(CC[C@H]4[C@@H]3[C@@H]2C4(C)C)C)C5=CC6=C(O5)C=C(C=C6)O)C |
| InChI | InChI=1S/C29H32O4/c1-15(2)6-9-18-20(31)14-23-25(24(18)22-12-16-7-8-17(30)13-21(16)32-22)27-26-19(28(27,3)4)10-11-29(26,5)33-23/h6-8,12-14,19,26-27,30-31H,9-11H2,1-5H3/t19-,26+,27+,29+/m0/s1 |
| InChI Key | RZLJCRIQISPLHY-PIKSWBPPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H32O4 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 62.80 Ų |
| XlogP | 7.20 |
| There are no found synonyms. |
![2D Structure of (1R,9R,12S,14R)-3-(6-hydroxy-1-benzofuran-2-yl)-9,13,13-trimethyl-4-(3-methylbut-2-enyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-5-ol](https://plantaedb.com/storage/docs/compounds/2023/11/e5af11f0-8264-11ee-b477-19ccb16235c1.jpg "2D Structure of (1R,9R,12S,14R)-3-(6-hydroxy-1-benzofuran-2-yl)-9,13,13-trimethyl-4-(3-methylbut-2-enyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-5-ol")
| 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 | 99.52% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.87% | 94.45% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 92.53% | 91.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.31% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.60% | 85.30% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.18% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.39% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.00% | 90.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.87% | 97.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.82% | 94.75% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 88.52% | 92.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.16% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.14% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.52% | 94.62% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 87.50% | 95.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.46% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.46% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.39% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.88% | 96.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.86% | 92.94% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.24% | 85.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.36% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.80% | 90.71% |
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.
| Artocarpus petelotii |
| PubChem | 102251666 |
| LOTUS | LTS0081538 |
| wikiData | Q105248439 |