(1S,4S,8R,9R,10S,11R,13S)-11-hydroxy-8,9-bis(hydroxymethyl)-7,7-dimethyl-14-methylidene-3-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-dione
| Internal ID | b65977a0-3c4d-47fa-90ec-b20bf41161ea |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1S,4S,8R,9R,10S,11R,13S)-11-hydroxy-8,9-bis(hydroxymethyl)-7,7-dimethyl-14-methylidene-3-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-dione |
| SMILES (Canonical) | CC1(CCC2C(C1CO)(C3C(CC4CC3(C(=O)C4=C)C(=O)O2)O)CO)C |
| SMILES (Isomeric) | CC1(CC[C@H]2[C@]([C@@H]1CO)([C@@H]3[C@@H](C[C@@H]4C[C@]3(C(=O)C4=C)C(=O)O2)O)CO)C |
| InChI | InChI=1S/C20H28O6/c1-10-11-6-12(23)15-19(7-11,16(10)24)17(25)26-14-4-5-18(2,3)13(8-21)20(14,15)9-22/h11-15,21-23H,1,4-9H2,2-3H3/t11-,12-,13-,14+,15-,19+,20+/m1/s1 |
| InChI Key | CASWVUOFMIZHIR-MJBCWOFESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O6 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of (1S,4S,8R,9R,10S,11R,13S)-11-hydroxy-8,9-bis(hydroxymethyl)-7,7-dimethyl-14-methylidene-3-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/74387820-856b-11ee-8e1f-592f667099b1.jpg "2D Structure of (1S,4S,8R,9R,10S,11R,13S)-11-hydroxy-8,9-bis(hydroxymethyl)-7,7-dimethyl-14-methylidene-3-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.37% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.58% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.86% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.87% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.96% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.32% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.39% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.75% | 95.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.21% | 96.43% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.19% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.28% | 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 longitubus |
| PubChem | 101664504 |
| LOTUS | LTS0140597 |
| wikiData | Q104951890 |