2-[(2'S,3R,4S,4aS,5S,6R,7R,8R,8aS)-3,6-diacetyloxy-4-(acetyloxymethyl)-5-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate
| Internal ID | 0b1d1c9c-9146-44b5-90ac-44fac4080ddd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[(2'S,3R,4S,4aS,5S,6R,7R,8R,8aS)-3,6-diacetyloxy-4-(acetyloxymethyl)-5-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate |
| SMILES (Canonical) | CC1C(C(C2C(C13CCC(O3)(C)CCOC(=O)C)(CCC(C2(C)COC(=O)C)OC(=O)C)C)O)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@H]([C@@H]2[C@@]([C@@]13CC[C@@](O3)(C)CCOC(=O)C)(CC[C@H]([C@]2(C)COC(=O)C)OC(=O)C)C)O)OC(=O)C |
| InChI | InChI=1S/C28H44O10/c1-16-23(37-20(5)32)22(33)24-26(7,15-35-18(3)30)21(36-19(4)31)9-10-27(24,8)28(16)12-11-25(6,38-28)13-14-34-17(2)29/h16,21-24,33H,9-15H2,1-8H3/t16-,21-,22-,23-,24+,25+,26+,27+,28-/m1/s1 |
| InChI Key | NPFWBFIZSVVMRR-BZQYOABPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H44O10 |
| Molecular Weight | 540.60 g/mol |
| Exact Mass | 540.29344760 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of 2-[(2'S,3R,4S,4aS,5S,6R,7R,8R,8aS)-3,6-diacetyloxy-4-(acetyloxymethyl)-5-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4863ae60-8708-11ee-82b8-c77a6e5aec71.jpg "2D Structure of 2-[(2'S,3R,4S,4aS,5S,6R,7R,8R,8aS)-3,6-diacetyloxy-4-(acetyloxymethyl)-5-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.41% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 93.85% | 96.01% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.05% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.93% | 89.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.44% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.34% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.54% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.51% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.37% | 82.69% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 83.60% | 91.65% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.02% | 89.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.76% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.09% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.17% | 98.95% |
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.
| Leonurus macranthus |
| PubChem | 122187006 |
| LOTUS | LTS0223101 |
| wikiData | Q105183010 |