2-[(4-Acetyloxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl)oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
| Internal ID | f0768d1b-c322-4ed6-9eac-e6a8e6598552 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 2-[(4-acetyloxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl)oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid |
| SMILES (Canonical) | CC1CCC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC5C(C(C(C(O5)C)OC)OC(=O)C)O |
| SMILES (Isomeric) | CC1CCC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC5C(C(C(C(O5)C)OC)OC(=O)C)O |
| InChI | InChI=1S/C29H42O9/c1-14(2)21-9-18-10-27(12-30)20-8-7-15(3)19(20)11-28(18,29(21,27)26(33)34)13-36-25-22(32)24(38-17(5)31)23(35-6)16(4)37-25/h9,12,14-16,18-20,22-25,32H,7-8,10-11,13H2,1-6H3,(H,33,34) |
| InChI Key | MVOVIJYDNSXPKJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O9 |
| Molecular Weight | 534.60 g/mol |
| Exact Mass | 534.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of 2-[(4-Acetyloxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl)oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/66749340-859d-11ee-bd4c-3706e49698d6.jpg "2D Structure of 2-[(4-Acetyloxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl)oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.77% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.97% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.39% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.39% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.27% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.22% | 96.77% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.59% | 96.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 87.42% | 94.97% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.77% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.71% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.66% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.45% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.42% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.39% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.11% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.97% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.34% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.18% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 83.01% | 97.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.48% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.39% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.96% | 99.23% |
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.
| There are no matching plants. |
| PubChem | 74369138 |
| LOTUS | LTS0096224 |
| wikiData | Q104172110 |