(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-17-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
| Internal ID | 943b0039-d0bd-4830-bd55-baf2948dfbe7 |
| 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-17-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=C(C=CC5=C4OCC6C5OC7=CC8=C(C=C67)OCO8)O |
| SMILES (Isomeric) | C1[C@H]2CN(C[C@@H]1C3=CC=CC(=O)N3C2)CC4=C(C=CC5=C4OC[C@@H]6[C@H]5OC7=CC8=C(C=C67)OCO8)O |
| InChI | InChI=1S/C28H26N2O6/c31-22-5-4-17-27(33-13-20-18-7-24-25(35-14-34-24)8-23(18)36-28(17)20)19(22)12-29-9-15-6-16(11-29)21-2-1-3-26(32)30(21)10-15/h1-5,7-8,15-16,20,28,31H,6,9-14H2/t15-,16+,20-,28-/m0/s1 |
| InChI Key | JXSLKTOGVPMPCS-AIQFOMFISA-N |
| Popularity | 1 reference 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-17-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/da0e2120-8549-11ee-a6cc-293d903f1f4d.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-17-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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 98.83% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.81% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.56% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.39% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.86% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.15% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.69% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.08% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.40% | 99.15% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.29% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.15% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.67% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.21% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.70% | 96.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.61% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.84% | 90.71% |
| CHEMBL4805 | Q99572 | P2X purinoceptor 7 | 81.76% | 97.50% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.36% | 96.25% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.25% | 93.99% |
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 | 24898926 |
| LOTUS | LTS0097844 |
| wikiData | Q105136762 |