(6R,7R)-15-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-(hydroxymethyl)-2,19,19-trimethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22),20-heptaen-13-one
| Internal ID | 8f9b5760-d272-4eff-bf24-0e2e64f42651 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxanes > Phenylbenzodioxanes > Phenylbenzo-1,4-dioxanes |
| IUPAC Name | (6R,7R)-15-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-(hydroxymethyl)-2,19,19-trimethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22),20-heptaen-13-one |
| SMILES (Canonical) | CC1(C=CC2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC5=C4OC(C(O5)C6=CC(=C(C(=C6)OC)O)OC)CO)C)O)C |
| SMILES (Isomeric) | CC1(C=CC2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC5=C4O[C@@H]([C@H](O5)C6=CC(=C(C(=C6)OC)O)OC)CO)C)O)C |
| InChI | InChI=1S/C30H29NO9/c1-30(2)9-8-15-19(40-30)12-17(33)23-24(15)31(3)25-16(26(23)34)6-7-18-29(25)39-22(13-32)28(38-18)14-10-20(36-4)27(35)21(11-14)37-5/h6-12,22,28,32-33,35H,13H2,1-5H3/t22-,28-/m1/s1 |
| InChI Key | YCYRMTDEEUGSQO-SKCUWOTOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H29NO9 |
| Molecular Weight | 547.60 g/mol |
| Exact Mass | 547.18423150 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of (6R,7R)-15-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-(hydroxymethyl)-2,19,19-trimethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22),20-heptaen-13-one](https://plantaedb.com/storage/docs/compounds/2023/11/519af500-81e4-11ee-a813-910f6384fbaa.jpg "2D Structure of (6R,7R)-15-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-(hydroxymethyl)-2,19,19-trimethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22),20-heptaen-13-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 | 99.40% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.35% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.87% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.67% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.87% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.22% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.36% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.94% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.57% | 86.92% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.18% | 92.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.26% | 93.99% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.23% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.06% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.99% | 89.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.83% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.20% | 99.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.08% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.87% | 99.17% |
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.
| Citrus × aurantium |
| Citrus maxima |
| PubChem | 15346755 |
| LOTUS | LTS0178515 |
| wikiData | Q104402066 |