[(2R,3R,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2Z,4E,6S,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3R)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
| Internal ID | 6a34968b-fd31-42fd-90b0-614d60a2d0a1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(2R,3R,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2Z,4E,6S,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3R)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H50O9/c1-9-24(37-8)21(5)29-30(40-29)27(35)18(2)11-10-12-19(3)28-20(4)13-14-25(38-22(6)32)31(7,36)16-15-23(33)17-26(34)39-28/h10-14,18,20-21,23-25,27-30,33,35-36H,9,15-17H2,1-8H3/b11-10+,14-13+,19-12-/t18-,20+,21+,23+,24+,25-,27-,28-,29+,30+,31+/m0/s1 |
| InChI Key | LDCZLUDGHYDTHV-ATNCCXLZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H50O9 |
| Molecular Weight | 566.70 g/mol |
| Exact Mass | 566.34548317 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2Z,4E,6S,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3R)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4e5c6f50-847d-11ee-bcfc-8ba18a05b4c5.jpg "2D Structure of [(2R,3R,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2Z,4E,6S,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3R)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate")
| 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 | 99.13% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.51% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.19% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.27% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.75% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.55% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.09% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.85% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.20% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.92% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.84% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.86% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.55% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.19% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.72% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.50% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.23% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.52% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.23% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.35% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.76% | 92.88% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.49% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.58% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.27% | 89.34% |
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.
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| There are no matching plants. |
| PubChem | 162873818 |
| LOTUS | LTS0130427 |
| wikiData | Q105150170 |