5,13,23-Trihydroxy-27-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,22-bis(3-methylbut-2-enyl)-8,10,26,28-tetraoxaheptacyclo[15.11.0.01,9.02,7.011,16.018,27.020,25]octacosa-2(7),3,5,11(16),12,14,20(25),21,23-nonaen-19-one
| Internal ID | 97377a59-0943-4257-b68d-0796d937e593 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > 6-prenylated flavans > 6-prenylated flavanones |
| IUPAC Name | 5,13,23-trihydroxy-27-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,22-bis(3-methylbut-2-enyl)-8,10,26,28-tetraoxaheptacyclo[15.11.0.01,9.02,7.011,16.018,27.020,25]octacosa-2(7),3,5,11(16),12,14,20(25),21,23-nonaen-19-one |
| SMILES (Canonical) | CC(=CCC1=CC2=C(C=C1O)OC3(C(C2=O)C4C5=C(C=C(C=C5)O)OC6C4(O3)C7=C(O6)C(=C(C=C7)O)CC=C(C)C)C8=CC(=C(C=C8)O)CC=C(C)C)C |
| SMILES (Isomeric) | CC(=CCC1=CC2=C(C=C1O)OC3(C(C2=O)C4C5=C(C=C(C=C5)O)OC6C4(O3)C7=C(O6)C(=C(C=C7)O)CC=C(C)C)C8=CC(=C(C=C8)O)CC=C(C)C)C |
| InChI | InChI=1S/C45H44O9/c1-23(2)7-10-26-19-28(12-17-34(26)47)45-40(41(50)32-20-27(11-8-24(3)4)36(49)22-38(32)53-45)39-31-15-13-29(46)21-37(31)51-43-44(39,54-45)33-16-18-35(48)30(42(33)52-43)14-9-25(5)6/h7-9,12-13,15-22,39-40,43,46-49H,10-11,14H2,1-6H3 |
| InChI Key | IUNNUKJWKPJUCQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H44O9 |
| Molecular Weight | 728.80 g/mol |
| Exact Mass | 728.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 9.60 |
| There are no found synonyms. |
![2D Structure of 5,13,23-Trihydroxy-27-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,22-bis(3-methylbut-2-enyl)-8,10,26,28-tetraoxaheptacyclo[15.11.0.01,9.02,7.011,16.018,27.020,25]octacosa-2(7),3,5,11(16),12,14,20(25),21,23-nonaen-19-one](https://plantaedb.com/storage/docs/compounds/2023/11/7516fe80-85c8-11ee-a0fa-f7e50c1abb99.jpg "2D Structure of 5,13,23-Trihydroxy-27-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,22-bis(3-methylbut-2-enyl)-8,10,26,28-tetraoxaheptacyclo[15.11.0.01,9.02,7.011,16.018,27.020,25]octacosa-2(7),3,5,11(16),12,14,20(25),21,23-nonaen-19-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 | 99.60% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.47% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.04% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.71% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.27% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.85% | 94.80% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 91.72% | 96.12% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.44% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.66% | 99.15% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.24% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.12% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.93% | 94.45% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 87.66% | 85.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.61% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.25% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.94% | 94.73% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 86.62% | 91.38% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.15% | 99.35% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.21% | 95.89% |
| CHEMBL3194 | P02766 | Transthyretin | 82.81% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.04% | 92.62% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.59% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.53% | 98.75% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.51% | 91.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.02% | 97.09% |
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.
| Glycyrrhiza glabra |
| PubChem | 78200726 |
| LOTUS | LTS0180349 |
| wikiData | Q105120727 |