Nitidulin
| Internal ID | c1455a5b-2153-47b0-8ca8-9639c6e1fb0e |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Pyranoisoflavonoids |
| IUPAC Name | 3-methoxy-6-[8-methyl-8-(4-methylpent-3-enyl)-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,2-diol |
| SMILES (Canonical) | CC(=CCCC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C(=C(C=C4)OC)O)O)C)C |
| SMILES (Isomeric) | CC(=CCCC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C(=C(C=C4)OC)O)O)C)C |
| InChI | InChI=1S/C26H30O5/c1-16(2)6-5-12-26(3)13-11-20-21(31-26)9-7-17-14-18(15-30-25(17)20)19-8-10-22(29-4)24(28)23(19)27/h6-11,13,18,27-28H,5,12,14-15H2,1-4H3 |
| InChI Key | GRHKVSQNMXZXME-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H30O5 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 5.80 |
| GRHKVSQNMXZXME-UHFFFAOYSA-N |
| LMPK12080023 |
| 1,2-Benzenediol, 3-[3,4-dihydro-8-methyl-8-(4-methyl-3-pentenyl)-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]-6-methoxy- |
| 2H,8H-Benzo[1,2-b:3,4-b']dipyran, 1,2-benzenediol deriv. |
| 1,2-Benzenediol, 3-[(3S)-3,4-dihydro-8-methyl-8-(4-methyl-3-pentenyl)-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]-6-methoxy- |
| 3-Methoxy-6-[8-methyl-8-(4-methyl-3-pentenyl)-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-3-yl]-1,2-benzenediol # |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.33% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.01% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 97.37% | 89.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.91% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.28% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.48% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.81% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.78% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.25% | 92.62% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 88.16% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.16% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.90% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.46% | 89.05% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.39% | 96.39% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.32% | 89.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 83.54% | 94.03% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.23% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.98% | 89.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.12% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.74% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.02% | 94.73% |
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.
| Berchemia discolor |
| Dalbergia nitidula |
| PubChem | 630902 |
| LOTUS | LTS0269495 |
| wikiData | Q104399156 |