(1R,2S,4R,5R,8R,9S,11S)-9-ormyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-[(2Z,4Z)-2-methylhexa-2,4-dienoyl]oxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
| Internal ID | 6a8386a0-e6f4-45bd-b6fd-c03f091e509c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (1R,2S,4R,5R,8R,9S,11S)-9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-[(2Z,4Z)-2-methylhexa-2,4-dienoyl]oxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H48O9/c1-8-9-10-20(5)29(37)43-28-26(36)30(42-21(6)27(28)40-7)41-17-33-15-23-19(4)11-12-24(23)32(16-35)14-22(33)13-25(18(2)3)34(32,33)31(38)39/h8-10,13,16,18-19,21-24,26-28,30,36H,11-12,14-15,17H2,1-7H3,(H,38,39)/b9-8-,20-10-/t19-,21-,22-,23-,24-,26+,27-,28+,30-,32+,33+,34+/m1/s1 |
| InChI Key | YJGMLBISALRTRW-LTGYQUQRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H48O9 |
| Molecular Weight | 600.70 g/mol |
| Exact Mass | 600.32983310 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4R,5R,8R,9S,11S)-9-ormyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-[(2Z,4Z)-2-methylhexa-2,4-dienoyl]oxyoxan-2-yl]oxymethyl]-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/2023/11/53846b30-8592-11ee-91be-3179c68dbaa7.jpg "2D Structure of (1R,2S,4R,5R,8R,9S,11S)-9-ormyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-[(2Z,4Z)-2-methylhexa-2,4-dienoyl]oxyoxan-2-yl]oxymethyl]-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 | 99.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.69% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.29% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.68% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.37% | 98.95% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 89.63% | 94.97% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.51% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.36% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.53% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.06% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.52% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.02% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.88% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.55% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.93% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.89% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.88% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.66% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.54% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.79% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.61% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.41% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.39% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.61% | 96.77% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.30% | 98.75% |
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.
| There are no matching plants. |
| PubChem | 24939471 |
| LOTUS | LTS0125984 |
| wikiData | Q105349236 |