2-[(3R,4S)-4-[4-hydroxy-5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-3,4-dihydro-2H-chromen-3-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione
| Internal ID | 0185fab6-2929-4535-960d-1215c4720df6 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavanquinones |
| IUPAC Name | 2-[(3R,4S)-4-[4-hydroxy-5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-3,4-dihydro-2H-chromen-3-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | COC1=CC(=O)C(=CC1=O)C2COC3=CC=CC=C3C2C4=C(C=C(C(=C4)C5CC6=C(C=C(C=C6)O)OC5)O)OC |
| SMILES (Isomeric) | COC1=CC(=O)C(=CC1=O)[C@@H]2COC3=CC=CC=C3[C@H]2C4=C(C=C(C(=C4)[C@H]5CC6=C(C=C(C=C6)O)OC5)O)OC |
| InChI | InChI=1S/C32H28O8/c1-37-30-13-25(34)21(18-9-17-7-8-19(33)10-29(17)39-15-18)11-23(30)32-20-5-3-4-6-28(20)40-16-24(32)22-12-27(36)31(38-2)14-26(22)35/h3-8,10-14,18,24,32-34H,9,15-16H2,1-2H3/t18-,24-,32-/m0/s1 |
| InChI Key | LVGHJEAIRRDEEB-IWCDYYAOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H28O8 |
| Molecular Weight | 540.60 g/mol |
| Exact Mass | 540.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of 2-[(3R,4S)-4-[4-hydroxy-5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-3,4-dihydro-2H-chromen-3-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/0e7627f0-821f-11ee-84c3-b16248bf89d4.jpg "2D Structure of 2-[(3R,4S)-4-[4-hydroxy-5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-3,4-dihydro-2H-chromen-3-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione")
| 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 | 99.31% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.08% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.02% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.00% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.18% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.38% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.02% | 99.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.95% | 93.99% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.45% | 89.62% |
| CHEMBL240 | Q12809 | HERG | 89.51% | 89.76% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.03% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.73% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.27% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.81% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.84% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.48% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.99% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.90% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.38% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.13% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.83% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.61% | 91.07% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.15% | 93.40% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.74% | 95.62% |
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.
| Dalbergia odorifera |
| PubChem | 162920366 |
| LOTUS | LTS0245433 |
| wikiData | Q105157841 |