[(1S)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxochromen-4-yl]propyl] acetate
| Internal ID | c7753797-1973-41a9-8d4b-1d21868b2459 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(1S)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxochromen-4-yl]propyl] acetate |
| SMILES (Canonical) | CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C(CC)OC(=O)C)O)CC=C(C)CCC=C(C)C)O |
| SMILES (Isomeric) | CC[C@@H](C1=CC(=O)OC2=C1C(=C(C(=C2C(=O)C(C)CC)O)C/C=C(\C)/CCC=C(C)C)O)OC(=O)C |
| InChI | InChI=1S/C29H38O7/c1-8-18(6)26(32)25-28(34)20(14-13-17(5)12-10-11-16(3)4)27(33)24-21(15-23(31)36-29(24)25)22(9-2)35-19(7)30/h11,13,15,18,22,33-34H,8-10,12,14H2,1-7H3/b17-13+/t18?,22-/m0/s1 |
| InChI Key | UTENTZJIWUVVPY-LQJVABGZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H38O7 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 6.80 |
| 28319-38-2 |
| Surangin B |
| CHEMBL2064608 |
![2D Structure of [(1S)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxochromen-4-yl]propyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/07/ffabde10-269c-11ee-861f-c9ca967257be.jpg "2D Structure of [(1S)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxochromen-4-yl]propyl] 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.57% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.02% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 97.96% | 97.21% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.50% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.11% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.48% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.88% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.00% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.90% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.46% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.16% | 89.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.25% | 92.68% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.38% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.16% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.62% | 86.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.59% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.42% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.05% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.66% | 96.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.38% | 83.57% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.99% | 83.82% |
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.
| Mammea siamensis |
| PubChem | 70684456 |
| NPASS | NPC470553 |
| ChEMBL | CHEMBL2064608 |