[(1S,4R,12R,16S,17S)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl]methyl octadecanoate
| Internal ID | c1f30331-73bf-40a9-96e8-7eb96aebe8ce |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(1S,4R,12R,16S,17S)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl]methyl octadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCC(=O)OCC1(CC23CCC4C5=C(C=CC4(C2CCC1C3)C)OC=C5)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCC(=O)OC[C@@]1(C[C@@]23CC[C@H]4C5=C(C=C[C@@]4(C2CC[C@H]1C3)C)OC=C5)O |
| InChI | InChI=1S/C38H60O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(39)42-29-38(40)28-37-25-21-32-31-23-26-41-33(31)22-24-36(32,2)34(37)20-19-30(38)27-37/h22-24,26,30,32,34,40H,3-21,25,27-29H2,1-2H3/t30-,32-,34?,36-,37-,38+/m0/s1 |
| InChI Key | OLTNJPOJIQNIFK-FQZJFILBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H60O4 |
| Molecular Weight | 580.90 g/mol |
| Exact Mass | 580.44916039 g/mol |
| Topological Polar Surface Area (TPSA) | 59.70 Ų |
| XlogP | 12.40 |
| There are no found synonyms. |
![2D Structure of [(1S,4R,12R,16S,17S)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl]methyl octadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/1c33e7e0-858a-11ee-969e-c353e6dab36b.jpg "2D Structure of [(1S,4R,12R,16S,17S)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl]methyl octadecanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.82% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.11% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.91% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.03% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.68% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.92% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.35% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.13% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.08% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.08% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.83% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.29% | 92.62% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.96% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.88% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.59% | 90.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.24% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.19% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.06% | 98.03% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.41% | 95.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.93% | 96.38% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.00% | 97.50% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.35% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.24% | 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.
| Coffea arabica |
| PubChem | 137699547 |
| LOTUS | LTS0168905 |
| wikiData | Q104393997 |