[1-[2-Hydroxy-6-(3-hydroxypropyl)-1,2-dimethyl-5-(1-oxopropan-2-ylidene)cyclohexyl]-4,8,12-trimethyltrideca-3,7,11-trien-5-yl] acetate
| Internal ID | 925a0a10-dde7-4580-8541-0174319fed82 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | [1-[2-hydroxy-6-(3-hydroxypropyl)-1,2-dimethyl-5-(1-oxopropan-2-ylidene)cyclohexyl]-4,8,12-trimethyltrideca-3,7,11-trien-5-yl] acetate |
| SMILES (Canonical) | CC(=CCCC(=CCC(C(=CCCC1(C(C(=C(C)C=O)CCC1(C)O)CCCO)C)C)OC(=O)C)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CCC(C(=CCCC1(C(C(=C(C)C=O)CCC1(C)O)CCCO)C)C)OC(=O)C)C)C |
| InChI | InChI=1S/C32H52O5/c1-23(2)12-9-13-24(3)16-17-30(37-27(6)35)25(4)14-10-19-31(7)29(15-11-21-33)28(26(5)22-34)18-20-32(31,8)36/h12,14,16,22,29-30,33,36H,9-11,13,15,17-21H2,1-8H3 |
| InChI Key | UMUGWPGRUHYSOT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O5 |
| Molecular Weight | 516.80 g/mol |
| Exact Mass | 516.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 6.40 |
| There are no found synonyms. |
![2D Structure of [1-[2-Hydroxy-6-(3-hydroxypropyl)-1,2-dimethyl-5-(1-oxopropan-2-ylidene)cyclohexyl]-4,8,12-trimethyltrideca-3,7,11-trien-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/38f39850-863e-11ee-b36c-815e63a922e4.jpg "2D Structure of [1-[2-Hydroxy-6-(3-hydroxypropyl)-1,2-dimethyl-5-(1-oxopropan-2-ylidene)cyclohexyl]-4,8,12-trimethyltrideca-3,7,11-trien-5-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.44% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.59% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.58% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.66% | 91.24% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.78% | 97.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.98% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.39% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.37% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.07% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.68% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.20% | 99.17% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.06% | 97.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.83% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.92% | 96.90% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.16% | 89.05% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.04% | 92.86% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.35% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.19% | 89.50% |
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 domestica |
| PubChem | 163100624 |
| LOTUS | LTS0133989 |
| wikiData | Q104168073 |