(1S,3R,6S,7R,14R,18S,21S,22R,25S)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,10-diene-13,19,24,27-tetrone
| Internal ID | 21907410-8d0f-46dd-b8b1-a3e69abf61b3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Physalins and derivatives |
| IUPAC Name | (1S,3R,6S,7R,14R,18S,21S,22R,25S)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,10-diene-13,19,24,27-tetrone |
| SMILES (Canonical) | CC1C(=O)OC2CC1(C3C(=O)C4(C5C(CCC6(C3(C2(OC6=O)C)O4)O)C7(C(=O)CC=CC7=CC5O)C)O)C |
| SMILES (Isomeric) | C[C@@H]1C(=O)O[C@@H]2C[C@]1(C3C(=O)C4([C@@H]5[C@@H](C=C6C=CCC(=O)[C@@]6(C5CC[C@@]7([C@]3([C@]2(OC7=O)C)O4)O)C)O)O)C |
| InChI | InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5-6,10,12,14-15,17-19,29,34-35H,7-9,11H2,1-4H3/t12-,14?,15-,17-,18+,19?,23-,24+,25+,26-,27?,28+/m1/s1 |
| InChI Key | CUSXWWXXAPEFHY-BJVFMGLVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H32O10 |
| Molecular Weight | 528.50 g/mol |
| Exact Mass | 528.19954721 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of (1S,3R,6S,7R,14R,18S,21S,22R,25S)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,10-diene-13,19,24,27-tetrone](https://plantaedb.com/storage/docs/compounds/2023/07/5d0379f0-2704-11ee-bcf7-4f2a6a1fc75b.jpg "2D Structure of (1S,3R,6S,7R,14R,18S,21S,22R,25S)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,10-diene-13,19,24,27-tetrone")
| 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 | 96.84% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.77% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.26% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.80% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.49% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.57% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.98% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.42% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.36% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.69% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.36% | 89.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.33% | 86.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.41% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.75% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.69% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.59% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.49% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.89% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.34% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.66% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.64% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.01% | 95.89% |
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.
| Alkekengi officinarum |