(1R,4S,6S,7S,8S,11R,12S,13R,14R,16R,18R)-6,11,14,18-tetrahydroxy-8-(hydroxymethyl)-8-methyl-17-methylidene-3,5-dioxapentacyclo[14.2.1.01,13.04,12.07,12]nonadecan-2-one
| Internal ID | 6c50c0cc-8157-48be-a102-52a25fdb8064 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1R,4S,6S,7S,8S,11R,12S,13R,14R,16R,18R)-6,11,14,18-tetrahydroxy-8-(hydroxymethyl)-8-methyl-17-methylidene-3,5-dioxapentacyclo[14.2.1.01,13.04,12.07,12]nonadecan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O8/c1-8-9-5-10(22)12-19(6-9,14(8)24)16(26)28-17-20(12)11(23)3-4-18(2,7-21)13(20)15(25)27-17/h9-15,17,21-25H,1,3-7H2,2H3/t9-,10+,11+,12-,13-,14+,15-,17-,18+,19+,20-/m0/s1 |
| InChI Key | BEIZFHXFUBNIFJ-BNSIMERISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H28O8 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | -1.30 |
| There are no found synonyms. |
![2D Structure of (1R,4S,6S,7S,8S,11R,12S,13R,14R,16R,18R)-6,11,14,18-tetrahydroxy-8-(hydroxymethyl)-8-methyl-17-methylidene-3,5-dioxapentacyclo[14.2.1.01,13.04,12.07,12]nonadecan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/455a19f0-85b1-11ee-8a11-b73e02d236f6.jpg "2D Structure of (1R,4S,6S,7S,8S,11R,12S,13R,14R,16R,18R)-6,11,14,18-tetrahydroxy-8-(hydroxymethyl)-8-methyl-17-methylidene-3,5-dioxapentacyclo[14.2.1.01,13.04,12.07,12]nonadecan-2-one")
| 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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.22% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.81% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.48% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.98% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.52% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.22% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.71% | 90.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.23% | 86.92% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.96% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.45% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.08% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.17% | 97.79% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 83.11% | 91.76% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.10% | 95.38% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.39% | 96.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.59% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.27% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.85% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.57% | 86.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.37% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.18% | 95.89% |
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.
| Isodon sculponeatus |
| PubChem | 162849786 |
| LOTUS | LTS0057813 |
| wikiData | Q104933000 |