(4R,5S,5aS,9aS)-4,5-dihydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one
Internal ID | f7abafd4-1b35-4ed4-9367-0a2bf965b368 |
Taxonomy | Organoheterocyclic compounds > Naphthofurans |
IUPAC Name | (4R,5S,5aS,9aS)-4,5-dihydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one |
SMILES (Canonical) | CC1(CCCC2(C1C(C(C3=C2C(=O)OC3)O)O)C)C |
SMILES (Isomeric) | C[C@]12CCCC([C@@H]1[C@@H]([C@@H](C3=C2C(=O)OC3)O)O)(C)C |
InChI | InChI=1S/C15H22O4/c1-14(2)5-4-6-15(3)9-8(7-19-13(9)18)10(16)11(17)12(14)15/h10-12,16-17H,4-7H2,1-3H3/t10-,11-,12+,15-/m1/s1 |
InChI Key | GIAMLDHPAMQJAT-MCYUEQNJSA-N |
Popularity | 2 references in papers |
Molecular Formula | C15H22O4 |
Molecular Weight | 266.33 g/mol |
Exact Mass | 266.15180918 g/mol |
Topological Polar Surface Area (TPSA) | 66.80 Ų |
XlogP | 1.50 |
There are no found synonyms. |
![2D Structure of (4R,5S,5aS,9aS)-4,5-dihydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one 2D Structure of (4R,5S,5aS,9aS)-4,5-dihydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/4r5s5as9as-45-dihydroxy-669a-trimethyl-455a789-hexahydro-3h-benzog2benzofuran-1-one.jpg)
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 | 94.21% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.25% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 92.04% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.63% | 95.56% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.83% | 96.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.55% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.65% | 94.45% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.62% | 99.23% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.00% | 89.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.57% | 97.09% |
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.
Warburgia stuhlmannii |
PubChem | 101586325 |
LOTUS | LTS0130970 |
wikiData | Q105008830 |