(Z,2R)-6-[(1S,3R,5S,10R,14S,15S,16S,18S)-16-hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid
| Internal ID | 59aa2cac-c782-426f-8e70-55f150ea96e8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (Z,2R)-6-[(1S,3R,5S,10R,14S,15S,16S,18S)-16-hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid |
| SMILES (Canonical) | CC(CC(=O)C=C(C)C1C(CC2(C1(C(=O)C=C3C24C(O4)CC5C3(CCC(=O)C5(C)C)C)C)C)O)C(=O)O |
| SMILES (Isomeric) | C[C@H](CC(=O)/C=C(/C)\[C@@H]1[C@H](C[C@]2([C@]1(C(=O)C=C3[C@]24[C@H](O4)C[C@H]5[C@]3(CCC(=O)C5(C)C)C)C)C)O)C(=O)O |
| InChI | InChI=1S/C30H40O7/c1-15(10-17(31)11-16(2)25(35)36)24-18(32)14-28(6)29(24,7)22(34)12-20-27(5)9-8-21(33)26(3,4)19(27)13-23-30(20,28)37-23/h10,12,16,18-19,23-24,32H,8-9,11,13-14H2,1-7H3,(H,35,36)/b15-10-/t16-,18+,19-,23-,24-,27-,28+,29+,30+/m1/s1 |
| InChI Key | CCFJNENDJAYEAK-SUQAILFCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O7 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (Z,2R)-6-[(1S,3R,5S,10R,14S,15S,16S,18S)-16-hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/951438b0-8333-11ee-baf9-35dfa97e70ae.jpg "2D Structure of (Z,2R)-6-[(1S,3R,5S,10R,14S,15S,16S,18S)-16-hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic 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 | 98.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.49% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.90% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.21% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.10% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.03% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.25% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.84% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.56% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.28% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.97% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.49% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.29% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.23% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.70% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.77% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.48% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.39% | 96.38% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.82% | 85.11% |
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.
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| There are no matching plants. |
| PubChem | 163186260 |
| LOTUS | LTS0167290 |
| wikiData | Q104953233 |