(1R,9S)-11-[[(1R,12R)-16-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
| Internal ID | b1310571-6cb4-49b0-a162-caf62f19bcb9 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans |
| IUPAC Name | (1R,9S)-11-[[(1R,12R)-16-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one |
| SMILES (Canonical) | C1C2CN(CC1C3=CC=CC(=O)N3C2)CC4=CC5=C(C=C4O)OCC6C5OC7=CC8=C(C=C67)OCO8 |
| SMILES (Isomeric) | C1[C@H]2CN(C[C@@H]1C3=CC=CC(=O)N3C2)CC4=CC5=C(C=C4O)OC[C@@H]6[C@H]5OC7=CC8=C(C=C67)OCO8 |
| InChI | InChI=1S/C28H26N2O6/c31-22-7-23-19(28-20(13-33-23)18-6-25-26(35-14-34-25)8-24(18)36-28)5-17(22)12-29-9-15-4-16(11-29)21-2-1-3-27(32)30(21)10-15/h1-3,5-8,15-16,20,28,31H,4,9-14H2/t15-,16+,20-,28-/m0/s1 |
| InChI Key | LQAUBEXTCPPEEH-AIQFOMFISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H26N2O6 |
| Molecular Weight | 486.50 g/mol |
| Exact Mass | 486.17908655 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of (1R,9S)-11-[[(1R,12R)-16-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/ba7d7480-850e-11ee-a2a4-ff009b82fa53.jpg "2D Structure of (1R,9S)-11-[[(1R,12R)-16-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one")
| 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 | 97.90% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.83% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.43% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.62% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.10% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.71% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.63% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.00% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.00% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.94% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.71% | 93.99% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.62% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.23% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.26% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.11% | 90.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.94% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.13% | 95.93% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 85.83% | 96.11% |
| CHEMBL4531 | P17931 | Galectin-3 | 85.07% | 96.90% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.92% | 99.15% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.25% | 93.10% |
| CHEMBL4805 | Q99572 | P2X purinoceptor 7 | 80.79% | 97.50% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.38% | 85.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.32% | 100.00% |
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.
| Sophora tonkinensis |
| PubChem | 24898927 |
| LOTUS | LTS0191748 |
| wikiData | Q105155456 |