(1S,2S,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyl-2-(2-methylprop-1-enyl)-3-oxatetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
Internal ID | 624d7ac6-53cc-4708-86da-658bcf2facd3 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
IUPAC Name | (1S,2S,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyl-2-(2-methylprop-1-enyl)-3-oxatetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione |
SMILES (Canonical) | CC(C)C=CCCC(=CCC12CC3CC4C(OC(C4(C1=O)C(=O)C(C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)C=C(C)C)(C)C)C |
SMILES (Isomeric) | CC(C)/C=C/CC/C(=C/C[C@]12C[C@H]3C[C@@H]4[C@@](C1=O)([C@@H](OC4(C)C)C=C(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)/C |
InChI | InChI=1S/C39H50O5/c1-24(2)15-13-14-16-26(5)19-20-37-23-28-22-29-36(8,9)44-30(21-25(3)4)38(29,32(37)41)34(43)39(33(37)42,35(28,6)7)31(40)27-17-11-10-12-18-27/h10-13,15,17-19,21,24,28-30H,14,16,20,22-23H2,1-9H3/b15-13+,26-19+/t28-,29+,30+,37+,38+,39+/m1/s1 |
InChI Key | NQIJROSKTOJIMN-KUNHJYBOSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C39H50O5 |
Molecular Weight | 598.80 g/mol |
Exact Mass | 598.36582469 g/mol |
Topological Polar Surface Area (TPSA) | 77.50 Ų |
XlogP | 8.70 |
There are no found synonyms. |
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 | 95.51% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.36% | 95.56% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.35% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.33% | 97.25% |
CHEMBL2581 | P07339 | Cathepsin D | 93.14% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.94% | 86.33% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.49% | 85.14% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.18% | 95.50% |
CHEMBL2535 | P11166 | Glucose transporter | 90.04% | 98.75% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.98% | 99.17% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.53% | 93.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 86.96% | 94.73% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.75% | 99.23% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.60% | 96.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.20% | 90.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.07% | 89.00% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.41% | 82.69% |
CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.67% | 85.11% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.57% | 96.61% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.00% | 97.14% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.10% | 91.07% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.90% | 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.
Hypericum henryi |
PubChem | 122178967 |
LOTUS | LTS0219504 |
wikiData | Q105183885 |