(1S,3R,4S,7R,9R,11S)-1-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6,6,13,13-tetramethyl-3-(3-methylbut-2-enyl)-5-oxatetracyclo[7.3.1.03,7.04,11]tridecane-2,12-dione
Internal ID | b7b70552-ef86-4d34-b9c0-56a6955c6387 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
IUPAC Name | (1S,3R,4S,7R,9R,11S)-1-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6,6,13,13-tetramethyl-3-(3-methylbut-2-enyl)-5-oxatetracyclo[7.3.1.03,7.04,11]tridecane-2,12-dione |
SMILES (Canonical) | CC(=CCCC(=CCC12CC3CC4C(OC1(C4(C(=O)C(C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)CC=C(C)C)O)(C)C)C)C |
SMILES (Isomeric) | CC(=CCC/C(=C/C[C@@]12C[C@H]3C[C@@H]4[C@@]([C@]1(OC4(C)C)O)(C(=O)[C@@](C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)CC=C(C)C)/C)C |
InChI | InChI=1S/C38H50O5/c1-24(2)14-13-15-26(5)19-20-35-23-28-22-29-34(8,9)43-38(35,42)36(29,21-18-25(3)4)32(41)37(31(35)40,33(28,6)7)30(39)27-16-11-10-12-17-27/h10-12,14,16-19,28-29,42H,13,15,20-23H2,1-9H3/b26-19+/t28-,29+,35+,36-,37-,38+/m1/s1 |
InChI Key | PLIMGUODTPFUKP-DMYLVLDYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C38H50O5 |
Molecular Weight | 586.80 g/mol |
Exact Mass | 586.36582469 g/mol |
Topological Polar Surface Area (TPSA) | 80.70 Ų |
XlogP | 8.10 |
There are no found synonyms. |
![2D Structure of (1S,3R,4S,7R,9R,11S)-1-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6,6,13,13-tetramethyl-3-(3-methylbut-2-enyl)-5-oxatetracyclo[7.3.1.03,7.04,11]tridecane-2,12-dione 2D Structure of (1S,3R,4S,7R,9R,11S)-1-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6,6,13,13-tetramethyl-3-(3-methylbut-2-enyl)-5-oxatetracyclo[7.3.1.03,7.04,11]tridecane-2,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/214fa2f0-85f5-11ee-bd9f-05a5da49686b.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 |
---|---|---|---|---|
CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.33% | 90.17% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.71% | 91.11% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.76% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.71% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.88% | 95.56% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.83% | 94.62% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.63% | 99.23% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.91% | 95.50% |
CHEMBL2581 | P07339 | Cathepsin D | 84.57% | 98.95% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.38% | 93.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.23% | 91.07% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.02% | 94.73% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.70% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.84% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.27% | 95.89% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.10% | 82.69% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.07% | 89.34% |
CHEMBL4208 | P20618 | Proteasome component C5 | 80.39% | 90.00% |
CHEMBL5028 | O14672 | ADAM10 | 80.18% | 97.50% |
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 erectum |
Hypericum sampsonii |
PubChem | 163194389 |
LOTUS | LTS0185542 |
wikiData | Q105210948 |