(1S,4S,8R,9R,12S,13R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
| Internal ID | 85f5b817-c171-4ee0-9858-491a347e7aa2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1S,4S,8R,9R,12S,13R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione |
| SMILES (Canonical) | CC1(CCC2C3(C1C(OC3)O)C4C(CC5CC4(C(=O)C5COC)C(=O)O2)O)C |
| SMILES (Isomeric) | CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@H]4C(C[C@H]5C[C@]4(C(=O)[C@H]5COC)C(=O)O2)O)C |
| InChI | InChI=1S/C21H30O7/c1-19(2)5-4-13-21(9-27-17(24)15(19)21)14-12(22)6-10-7-20(14,18(25)28-13)16(23)11(10)8-26-3/h10-15,17,22,24H,4-9H2,1-3H3/t10-,11-,12?,13-,14-,15+,17+,20-,21-/m0/s1 |
| InChI Key | URACXFCMOSKOEL-YCIOZCCBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H30O7 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of (1S,4S,8R,9R,12S,13R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/ab3372b0-861d-11ee-8f7b-2546d0f3d413.jpg "2D Structure of (1S,4S,8R,9R,12S,13R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione")
| 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 | 99.30% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.37% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.25% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.29% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.01% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.32% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.31% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.64% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.98% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.35% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.33% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.00% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.61% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.11% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.19% | 94.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.34% | 99.23% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.70% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.66% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.10% | 95.56% |
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 japonicus |
| PubChem | 101158592 |
| LOTUS | LTS0271105 |
| wikiData | Q105277582 |