(1S,13R)-1,17,19-trihydroxy-7,7-dimethyl-18-(3-methylbut-2-enyl)-8,12,14-trioxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),3,5,9,15(20),16,18-heptaen-21-one
| Internal ID | 2a233e6c-f21d-454c-84ff-1fe191d15041 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 3-prenylated isoflavanones |
| IUPAC Name | (1S,13R)-1,17,19-trihydroxy-7,7-dimethyl-18-(3-methylbut-2-enyl)-8,12,14-trioxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),3,5,9,15(20),16,18-heptaen-21-one |
| SMILES (Canonical) | CC(=CCC1=C(C2=C(C=C1O)OC3C(C2=O)(C4=C(O3)C=C5C(=C4)C=CC(O5)(C)C)O)O)C |
| SMILES (Isomeric) | CC(=CCC1=C(C2=C(C=C1O)O[C@@H]3[C@](C2=O)(C4=C(O3)C=C5C(=C4)C=CC(O5)(C)C)O)O)C |
| InChI | InChI=1S/C25H24O7/c1-12(2)5-6-14-16(26)10-19-20(21(14)27)22(28)25(29)15-9-13-7-8-24(3,4)32-17(13)11-18(15)30-23(25)31-19/h5,7-11,23,26-27,29H,6H2,1-4H3/t23-,25-/m1/s1 |
| InChI Key | JVOZCNOWAZWOLM-ILBGXUMGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H24O7 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of (1S,13R)-1,17,19-trihydroxy-7,7-dimethyl-18-(3-methylbut-2-enyl)-8,12,14-trioxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),3,5,9,15(20),16,18-heptaen-21-one](https://plantaedb.com/storage/docs/compounds/2023/11/498a3b90-8417-11ee-bb15-5d66d4ea6208.jpg "2D Structure of (1S,13R)-1,17,19-trihydroxy-7,7-dimethyl-18-(3-methylbut-2-enyl)-8,12,14-trioxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),3,5,9,15(20),16,18-heptaen-21-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 | 99.58% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.78% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.64% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.17% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.90% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.22% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.98% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.60% | 94.73% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 85.33% | 80.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.67% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.51% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.48% | 99.23% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.65% | 96.37% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.99% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.63% | 96.09% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.10% | 91.38% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.10% | 96.90% |
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.
| Eriosema kraussianum |
| PubChem | 163078594 |
| LOTUS | LTS0242355 |
| wikiData | Q105135875 |