(1S,2aR,3R,4S,4aR,7aS,7bR)-1,3,4-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2a,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-one
| Internal ID | 25411a0b-8315-4c25-82c8-a834dfad5593 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,2aR,3R,4S,4aR,7aS,7bR)-1,3,4-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2a,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-one |
| SMILES (Canonical) | CC1(CC2C(C1)C3(C(C(=O)C3O)C(C2O)(CO)O)C)C |
| SMILES (Isomeric) | C[C@@]12[C@H]3CC(C[C@H]3[C@@H]([C@@]([C@@H]1C(=O)[C@H]2O)(CO)O)O)(C)C |
| InChI | InChI=1S/C15H24O5/c1-13(2)4-7-8(5-13)14(3)10(9(17)12(14)19)15(20,6-16)11(7)18/h7-8,10-12,16,18-20H,4-6H2,1-3H3/t7-,8+,10-,11+,12-,14-,15+/m1/s1 |
| InChI Key | VZWBLLOFNALUQL-WXKXFUSGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O5 |
| Molecular Weight | 284.35 g/mol |
| Exact Mass | 284.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of (1S,2aR,3R,4S,4aR,7aS,7bR)-1,3,4-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2a,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/a90b36c0-863c-11ee-af11-5fd9dc1afc40.jpg "2D Structure of (1S,2aR,3R,4S,4aR,7aS,7bR)-1,3,4-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2a,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-one")
| 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 | 95.41% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.72% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.50% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.38% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.90% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.84% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.44% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.75% | 95.93% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.21% | 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.
| There are no matching plants. |
| PubChem | 25194990 |
| LOTUS | LTS0131253 |
| wikiData | Q105300019 |