16-O-Methylcafestol
| Internal ID | 06b5ad42-7f92-4667-83bf-d561ce6aec8a |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(1S,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methanol |
| SMILES (Canonical) | CC12CCC3=C(C1CCC45C2CCC(C4)C(C5)(CO)OC)C=CO3 |
| SMILES (Isomeric) | C[C@@]12CCC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)OC)C=CO3 |
| InChI | InChI=1S/C21H30O3/c1-19-8-6-17-15(7-10-24-17)16(19)5-9-20-11-14(3-4-18(19)20)21(12-20,13-22)23-2/h7,10,14,16,18,22H,3-6,8-9,11-13H2,1-2H3/t14-,16-,18+,19-,20+,21+/m1/s1 |
| InChI Key | BDVVNPOGDNWUOI-GVOJMRIRSA-N |
| Popularity | 39 references in papers |
| Molecular Formula | C21H30O3 |
| Molecular Weight | 330.50 g/mol |
| Exact Mass | 330.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 42.60 Ų |
| XlogP | 3.80 |
| 108214-28-4 |
| 16-O-METHYL-CAFESTOL |
| TJ95S36BVX |
| [(1S,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methanol |
| (3bS,5aS,7R,8R,10aR,10bS)-3b,4,5,6,7,8,9,10,10a,10b,11,12-Dodecahydro-7-methoxy-10b-methyl-5a,8-methano-5ah-cyclohepta(5,6)naphtho(2,1-b)furan-7-methanol |
| 5a,8-Methano-5ah-cyclohepta(5,6)naphtho(2,1-b)furan-7-methanol, 3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-7-methoxy-10b-methyl-, (3bS,5aS,7R,8R,10aR,10bS)- |
| ((1S,4S,12S,13R,16R,17R)-17-Methoxy-12-methyl-8-oxapentacyclo(14.2.1.0(1,13).0(4,12).0(5,9))nonadeca-5(9),6-dien-17-yl)methanol |
| [(1S,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.0{1,13}.0{4,12}.0{5,9}]nonadeca-5(9),6-dien-17-yl]methanol |
| UNII-TJ95S36BVX |
| SCHEMBL10307383 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 | 98.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.33% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.52% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.40% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.38% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.44% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.62% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.21% | 86.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.94% | 95.83% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.44% | 98.95% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 82.81% | 87.16% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.67% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.45% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.28% | 95.50% |
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.
| Coffea arabica |
| Coffea canephora |
| PubChem | 68103163 |
| LOTUS | LTS0155149 |
| wikiData | Q15220829 |