(3S,11R)-7,11,14-trihydroxy-18,18-dimethyl-3-(3-methylbut-2-enyl)-2,10,17-trioxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),4(9),5,7,14,16(21),19-heptaen-12-one
| Internal ID | 9d6e6eef-a685-4259-be92-8532f02f305a |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes |
| IUPAC Name | (3S,11R)-7,11,14-trihydroxy-18,18-dimethyl-3-(3-methylbut-2-enyl)-2,10,17-trioxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),4(9),5,7,14,16(21),19-heptaen-12-one |
| SMILES (Canonical) | CC(=CCC12C3=C(C=C(C=C3)O)OC1(C(=O)C4=C(O2)C5=C(C=C4O)OC(C=C5)(C)C)O)C |
| SMILES (Isomeric) | CC(=CC[C@]12C3=C(C=C(C=C3)O)O[C@]1(C(=O)C4=C(O2)C5=C(C=C4O)OC(C=C5)(C)C)O)C |
| InChI | InChI=1S/C25H24O7/c1-13(2)7-10-24-16-6-5-14(26)11-19(16)31-25(24,29)22(28)20-17(27)12-18-15(21(20)32-24)8-9-23(3,4)30-18/h5-9,11-12,26-27,29H,10H2,1-4H3/t24-,25-/m0/s1 |
| InChI Key | DBROKYAXMOREQD-DQEYMECFSA-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 | 4.60 |
| There are no found synonyms. |
![2D Structure of (3S,11R)-7,11,14-trihydroxy-18,18-dimethyl-3-(3-methylbut-2-enyl)-2,10,17-trioxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),4(9),5,7,14,16(21),19-heptaen-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/607bb220-81dd-11ee-afa9-b1a5980dba4a.jpg "2D Structure of (3S,11R)-7,11,14-trihydroxy-18,18-dimethyl-3-(3-methylbut-2-enyl)-2,10,17-trioxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),4(9),5,7,14,16(21),19-heptaen-12-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 | 99.63% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.08% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.88% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.16% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.11% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.00% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.90% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.88% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.06% | 86.33% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 89.90% | 91.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.99% | 96.09% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 86.88% | 80.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.09% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.94% | 99.15% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.75% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.48% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.08% | 94.75% |
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.
| Morus cathayana |
| PubChem | 162977640 |
| LOTUS | LTS0220261 |
| wikiData | Q104974740 |