2,4-dihydroxy-3-[3-[(1R,2R,5S,7S,9S)-2-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoylamino]benzoic acid
| Internal ID | 854497e4-eb72-41c7-b5a0-bfa8c346b999 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | 2,4-dihydroxy-3-[3-[(1R,2R,5S,7S,9S)-2-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoylamino]benzoic acid |
| SMILES (Canonical) | CC12CC34CC1CC(C3C(C(=O)CC4O)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)O)O)O2 |
| SMILES (Isomeric) | C[C@]12C[C@]34CC1C[C@@H](C3[C@](C(=O)C[C@H]4O)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)O)O)O2 |
| InChI | InChI=1S/C24H29NO8/c1-22(6-5-17(29)25-18-13(26)4-3-12(19(18)30)21(31)32)15(27)8-16(28)24-9-11-7-14(20(22)24)33-23(11,2)10-24/h3-4,11,14,16,20,26,28,30H,5-10H2,1-2H3,(H,25,29)(H,31,32)/t11?,14-,16+,20?,22+,23-,24-/m0/s1 |
| InChI Key | CXJWEANXZBYQKF-XPEDPDGJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H29NO8 |
| Molecular Weight | 459.50 g/mol |
| Exact Mass | 459.18931688 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of 2,4-dihydroxy-3-[3-[(1R,2R,5S,7S,9S)-2-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoylamino]benzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7abaf620-8278-11ee-bef8-6b8e782922ad.jpg "2D Structure of 2,4-dihydroxy-3-[3-[(1R,2R,5S,7S,9S)-2-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoylamino]benzoic acid")
| 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 | 99.15% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.35% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.09% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.83% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.93% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.40% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.16% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.98% | 85.14% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.67% | 85.30% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.65% | 89.34% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.86% | 99.15% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.00% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.41% | 94.45% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.30% | 91.38% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.08% | 96.90% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.07% | 93.00% |
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.
| Solanum dulcamara |
| PubChem | 139588698 |
| LOTUS | LTS0061160 |
| wikiData | Q105327163 |