[3-Hydroxy-5-(1-hydroxyethenyl)-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 3,4-dihydroxy-2-methylidenebutanoate
| Internal ID | ca0dc941-07ee-4b01-89f4-cfd96be2669d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Elemane sesquiterpenoids |
| IUPAC Name | [3-hydroxy-5-(1-hydroxyethenyl)-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 3,4-dihydroxy-2-methylidenebutanoate |
| SMILES (Canonical) | CC1(CC(C(C(C1C(=C)CO)O)C(=C)C(=O)OC)OC(=O)C(=C)C(CO)O)C(=C)O |
| SMILES (Isomeric) | CC1(CC(C(C(C1C(=C)CO)O)C(=C)C(=O)OC)OC(=O)C(=C)C(CO)O)C(=C)O |
| InChI | InChI=1S/C21H30O9/c1-10(8-22)17-18(26)16(12(3)19(27)29-6)15(7-21(17,5)13(4)24)30-20(28)11(2)14(25)9-23/h14-18,22-26H,1-4,7-9H2,5-6H3 |
| InChI Key | TWXCADQDVNDWNH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O9 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of [3-Hydroxy-5-(1-hydroxyethenyl)-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 3,4-dihydroxy-2-methylidenebutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/ddc65900-8664-11ee-89aa-0f62db6b85fc.jpg "2D Structure of [3-Hydroxy-5-(1-hydroxyethenyl)-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 3,4-dihydroxy-2-methylidenebutanoate")
| 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 | 98.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.91% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.60% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.08% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.38% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.97% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.58% | 91.19% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.64% | 95.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.60% | 91.07% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.53% | 96.38% |
| CHEMBL204 | P00734 | Thrombin | 86.49% | 96.01% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.68% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.52% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.13% | 99.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.60% | 94.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.41% | 96.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.41% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.96% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.95% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.74% | 93.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.44% | 91.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.05% | 96.00% |
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.
| Centaurea spinosa |
| PubChem | 75072074 |
| LOTUS | LTS0261448 |
| wikiData | Q105266184 |