methyl (E)-4-[(1R,2S,4S,4aS,6S,8aS)-4,6-dihydroxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-[(2R)-oxiran-2-yl]but-2-enoate
| Internal ID | b780546e-6bf5-486b-a764-0dfdcee4efb1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (E)-4-[(1R,2S,4S,4aS,6S,8aS)-4,6-dihydroxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-[(2R)-oxiran-2-yl]but-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O6/c1-19(2)16(23)7-8-20(3)15(21(11-27-21)9-13(22)17(19)20)6-5-12(14-10-26-14)18(24)25-4/h5,13-17,22-23H,6-11H2,1-4H3/b12-5+/t13-,14-,15+,16-,17+,20+,21+/m0/s1 |
| InChI Key | OCZNPNYYEDNTIA-VLKRCWGZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O6 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 91.80 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of methyl (E)-4-[(1R,2S,4S,4aS,6S,8aS)-4,6-dihydroxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-[(2R)-oxiran-2-yl]but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/549f74a0-8631-11ee-8c14-1ba74c2d27ea.jpg "2D Structure of methyl (E)-4-[(1R,2S,4S,4aS,6S,8aS)-4,6-dihydroxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-[(2R)-oxiran-2-yl]but-2-enoate")
| 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 | 97.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.33% | 96.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 95.66% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.43% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.99% | 95.93% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.17% | 94.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.99% | 97.28% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.17% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.63% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.50% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.84% | 85.14% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.26% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.94% | 91.19% |
| CHEMBL204 | P00734 | Thrombin | 84.43% | 96.01% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.18% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 83.77% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.54% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.44% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.25% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.83% | 91.07% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.93% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.84% | 92.62% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.32% | 97.47% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.15% | 89.05% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.76% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.36% | 97.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.02% | 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.
To see more specific details click the taxa you are interested in.
| Aframomum aulacocarpos |
| PubChem | 163009579 |
| LOTUS | LTS0108393 |
| wikiData | Q105189666 |