(1S,3S,5S,7S)-8-hydroxy-3-(2-hydroxypropan-2-yl)-4,4,7-trimethyl-9-[(2R)-2-methylbutanoyl]tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
| Internal ID | e30fb49b-5c15-4e55-83f8-656b6a89b84d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | (1S,3S,5S,7S)-8-hydroxy-3-(2-hydroxypropan-2-yl)-4,4,7-trimethyl-9-[(2R)-2-methylbutanoyl]tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione |
| SMILES (Canonical) | CCC(C)C(=O)C1=C(C2(CC3C(C(CC3(C1=O)C2=O)C(C)(C)O)(C)C)C)O |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)C1=C([C@@]2(C[C@@H]3[C@](C1=O)(C2=O)C[C@@H](C3(C)C)C(C)(C)O)C)O |
| InChI | InChI=1S/C22H32O5/c1-8-11(2)15(23)14-16(24)21(7)9-13-19(3,4)12(20(5,6)27)10-22(13,17(14)25)18(21)26/h11-13,24,27H,8-10H2,1-7H3/t11-,12+,13+,21+,22-/m1/s1 |
| InChI Key | FJNXVNRYBMBVDI-PLFROOKWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of (1S,3S,5S,7S)-8-hydroxy-3-(2-hydroxypropan-2-yl)-4,4,7-trimethyl-9-[(2R)-2-methylbutanoyl]tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/41600db0-871d-11ee-ab81-bd2dcf795374.jpg "2D Structure of (1S,3S,5S,7S)-8-hydroxy-3-(2-hydroxypropan-2-yl)-4,4,7-trimethyl-9-[(2R)-2-methylbutanoyl]tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.42% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.46% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.21% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.18% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.15% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.04% | 94.45% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.13% | 94.45% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.50% | 83.57% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.14% | 82.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.16% | 96.47% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.94% | 89.63% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.30% | 99.35% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.51% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.18% | 96.95% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.75% | 95.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.50% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.36% | 94.33% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 80.59% | 98.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.55% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.53% | 89.34% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.18% | 90.93% |
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 papuanum |
| PubChem | 162936883 |
| LOTUS | LTS0083706 |
| wikiData | Q104667450 |