(2Z)-2-[(2S,3R,4R)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-[(1S,5R)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hex-3-enyl]cyclohexylidene]propanal
| Internal ID | d4f19380-07cd-4d08-b18f-a0715270c154 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2Z)-2-[(2S,3R,4R)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-[(1S,5R)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hex-3-enyl]cyclohexylidene]propanal |
| SMILES (Canonical) | CC1CC=C(C(C1(C)C)CCC(=CCCC2(C(C(=C(C)C=O)CCC2(C)O)CCCO)C)C)C |
| SMILES (Isomeric) | C[C@@H]1CC=C([C@@H](C1(C)C)CC/C(=C/CC[C@@]2([C@H](/C(=C(/C)\C=O)/CC[C@@]2(C)O)CCCO)C)/C)C |
| InChI | InChI=1S/C31H52O3/c1-22(13-16-27-23(2)14-15-25(4)29(27,5)6)11-9-18-30(7)28(12-10-20-32)26(24(3)21-33)17-19-31(30,8)34/h11,14,21,25,27-28,32,34H,9-10,12-13,15-20H2,1-8H3/b22-11+,26-24-/t25-,27+,28+,30-,31-/m1/s1 |
| InChI Key | GJYZRMAFYKGFKM-ZSXFRCQISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H52O3 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.50 |
| SCHEMBL18319608 |
![2D Structure of (2Z)-2-[(2S,3R,4R)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-[(1S,5R)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hex-3-enyl]cyclohexylidene]propanal](https://plantaedb.com/storage/docs/compounds/2023/11/0a297920-85f0-11ee-8a9a-75d859fc6b7b.jpg "2D Structure of (2Z)-2-[(2S,3R,4R)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-[(1S,5R)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hex-3-enyl]cyclohexylidene]propanal")
| 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 | 93.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.17% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.07% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.06% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.95% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.84% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.22% | 96.90% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.37% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.68% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.57% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.40% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.08% | 100.00% |
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.
| Iris sibirica |
| PubChem | 21670854 |
| LOTUS | LTS0173945 |
| wikiData | Q105106965 |