methyl (1'S,2R,4'S,5'S,9'S,10'R,13'R)-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylate
| Internal ID | 7a14780a-83eb-4b9d-a692-b272779b3094 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | methyl (1'S,2R,4'S,5'S,9'S,10'R,13'R)-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylate |
| SMILES (Canonical) | CC12CCCC(C1CCC34C2CCC(C3)C5(C4)CO5)(C)C(=O)OC |
| SMILES (Isomeric) | C[C@@]12CCC[C@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@]5(C4)CO5)(C)C(=O)OC |
| InChI | InChI=1S/C21H32O3/c1-18-8-4-9-19(2,17(22)23-3)15(18)7-10-20-11-14(5-6-16(18)20)21(12-20)13-24-21/h14-16H,4-13H2,1-3H3/t14-,15+,16+,18-,19+,20+,21+/m1/s1 |
| InChI Key | GHLZBTHHXWBBGL-IRZSNYKVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O3 |
| Molecular Weight | 332.50 g/mol |
| Exact Mass | 332.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of methyl (1'S,2R,4'S,5'S,9'S,10'R,13'R)-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/c59823d0-8667-11ee-bad9-c1f4b3fc72d4.jpg "2D Structure of methyl (1'S,2R,4'S,5'S,9'S,10'R,13'R)-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.69% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.63% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.21% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.27% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.02% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.99% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.87% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.25% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.20% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.70% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.64% | 91.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.30% | 95.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.29% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.42% | 91.07% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.74% | 92.50% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.69% | 98.99% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.11% | 82.69% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.80% | 89.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.47% | 95.38% |
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.
| Disynaphia multicrenulata |
| PubChem | 162950310 |
| LOTUS | LTS0091927 |
| wikiData | Q104932566 |