(1S,2R,12R,15S)-15-hydroxy-4-methyl-16-methylidene-6-oxapentacyclo[13.2.1.01,12.03,11.05,9]octadeca-3(11),4,7,9-tetraene-2,8-dicarboxylic acid
| Internal ID | 6cc3442d-a5c2-4a9a-bda2-bca40ef3b33c |
| Taxonomy | Benzenoids > Fluorenes |
| IUPAC Name | (1S,2R,12R,15S)-15-hydroxy-4-methyl-16-methylidene-6-oxapentacyclo[13.2.1.01,12.03,11.05,9]octadeca-3(11),4,7,9-tetraene-2,8-dicarboxylic acid |
| SMILES (Canonical) | CC1=C2C(=CC3=C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)C(=CO2)C(=O)O |
| SMILES (Isomeric) | CC1=C2C(=CC3=C1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)C(=CO2)C(=O)O |
| InChI | InChI=1S/C21H20O6/c1-9-6-20-8-21(9,26)4-3-14(20)12-5-11-13(18(22)23)7-27-17(11)10(2)15(12)16(20)19(24)25/h5,7,14,16,26H,1,3-4,6,8H2,2H3,(H,22,23)(H,24,25)/t14-,16+,20-,21-/m0/s1 |
| InChI Key | BFGDXTPDNVNFIQ-LJQHDNKASA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H20O6 |
| Molecular Weight | 368.40 g/mol |
| Exact Mass | 368.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of (1S,2R,12R,15S)-15-hydroxy-4-methyl-16-methylidene-6-oxapentacyclo[13.2.1.01,12.03,11.05,9]octadeca-3(11),4,7,9-tetraene-2,8-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b9322390-86b1-11ee-9568-ab8e6be1ac2c.jpg "2D Structure of (1S,2R,12R,15S)-15-hydroxy-4-methyl-16-methylidene-6-oxapentacyclo[13.2.1.01,12.03,11.05,9]octadeca-3(11),4,7,9-tetraene-2,8-dicarboxylic 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 | 95.62% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.41% | 93.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.56% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.87% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.98% | 94.45% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 89.71% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.28% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.71% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.43% | 96.21% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.36% | 94.42% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.78% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.61% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.25% | 99.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.61% | 92.50% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 83.91% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.57% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.77% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.84% | 97.25% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.65% | 83.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.04% | 97.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.36% | 90.71% |
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.
| Ipomoea nil |
| PubChem | 71747151 |
| LOTUS | LTS0096000 |
| wikiData | Q104934103 |