(4,5-Diacetyloxy-3-hydroxyoxan-2-yl) 5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
| Internal ID | d76f9bca-12dd-41d4-9003-9e4e60547755 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (4,5-diacetyloxy-3-hydroxyoxan-2-yl) 5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| SMILES (Canonical) | CC(=O)OC1COC(C(C1OC(=O)C)O)OC(=O)C2(CCCC3(C2CCC45C3CCC(C4)C(=C)C5)C)C |
| SMILES (Isomeric) | CC(=O)OC1COC(C(C1OC(=O)C)O)OC(=O)C2(CCCC3(C2CCC45C3CCC(C4)C(=C)C5)C)C |
| InChI | InChI=1S/C29H42O8/c1-16-13-29-12-9-21-27(4,22(29)8-7-19(16)14-29)10-6-11-28(21,5)26(33)37-25-23(32)24(36-18(3)31)20(15-34-25)35-17(2)30/h19-25,32H,1,6-15H2,2-5H3 |
| InChI Key | TXGXZXTTXDMPMK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O8 |
| Molecular Weight | 518.60 g/mol |
| Exact Mass | 518.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of (4,5-Diacetyloxy-3-hydroxyoxan-2-yl) 5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/625d3dd0-85c3-11ee-9d0d-7f2e8900b109.jpg "2D Structure of (4,5-Diacetyloxy-3-hydroxyoxan-2-yl) 5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.02% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.05% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.01% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.57% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.59% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.70% | 98.95% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.77% | 95.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.08% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.08% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.90% | 95.50% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 83.64% | 95.52% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.25% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.21% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.13% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.90% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.61% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.69% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.45% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.37% | 94.33% |
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.
| Sagittaria pygmaea |
| PubChem | 163009100 |
| LOTUS | LTS0198004 |
| wikiData | Q105266733 |