3-O-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-O-(5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) propanedioate
| Internal ID | b1ef5f4f-d1c9-4dbf-a3d4-6059554093fe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | 3-O-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-O-(5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) propanedioate |
| SMILES (Canonical) | CC1(CCCC2(C1CCC34C2CCC(C3OC(=O)CC(=O)OC5C(C6CCC5(C6)C)(C)C)C(=C)C4)C)C |
| SMILES (Isomeric) | CC1(CCCC2(C1CCC34C2CCC(C3OC(=O)CC(=O)OC5C(C6CCC5(C6)C)(C)C)C(=C)C4)C)C |
| InChI | InChI=1S/C33H50O4/c1-20-18-33-16-12-23-29(2,3)13-8-14-32(23,7)24(33)10-9-22(20)27(33)36-25(34)17-26(35)37-28-30(4,5)21-11-15-31(28,6)19-21/h21-24,27-28H,1,8-19H2,2-7H3 |
| InChI Key | LZODPHCMEDTLGU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H50O4 |
| Molecular Weight | 510.70 g/mol |
| Exact Mass | 510.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 8.90 |
| There are no found synonyms. |
![2D Structure of 3-O-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-O-(5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) propanedioate](https://plantaedb.com/storage/docs/compounds/2023/11/1cd079a0-874a-11ee-a137-ad63cf64ee1e.jpg "2D Structure of 3-O-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-O-(5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) propanedioate")
| 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 | 98.18% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.46% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.83% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.15% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.74% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.20% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.96% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.57% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.87% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.55% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.47% | 95.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.60% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.64% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.27% | 95.89% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.83% | 95.58% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.23% | 92.62% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.23% | 98.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.47% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.91% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.74% | 93.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.43% | 91.24% |
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.
| Nardia scalaris |
| PubChem | 162908396 |
| LOTUS | LTS0076159 |
| wikiData | Q105160040 |