(1S,2S,3R,5S,6S,7R,14R,15S,18S,21S,22R)-5,7,18-trihydroxy-1,14,21-trimethyl-25-methylidene-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone
| Internal ID | abee35a2-5e62-4420-8479-728999cf04d3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Physalins and derivatives |
| IUPAC Name | (1S,2S,3R,5S,6S,7R,14R,15S,18S,21S,22R)-5,7,18-trihydroxy-1,14,21-trimethyl-25-methylidene-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone |
| SMILES (Canonical) | CC12CC(C3(C45C1C(=O)C(O4)(C6C(CCC5(C(=O)O3)O)C7(C(=CC6O)CC=CC7=O)C)O)C)OC(=O)C2=C |
| SMILES (Isomeric) | C[C@]12C[C@H]([C@]3([C@]45[C@H]1C(=O)[C@@](O4)([C@H]6[C@H](CC[C@]5(C(=O)O3)O)[C@@]7(C(=C[C@H]6O)CC=CC7=O)C)O)C)OC(=O)C2=C |
| InChI | InChI=1S/C28H30O10/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/h5,7,10,14-15,17-19,29,34-35H,1,6,8-9,11H2,2-4H3/t14-,15+,17+,18-,19-,23+,24-,25-,26+,27-,28-/m0/s1 |
| InChI Key | VELDODQHYQSJOF-TXCXDEBGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H30O10 |
| Molecular Weight | 526.50 g/mol |
| Exact Mass | 526.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of (1S,2S,3R,5S,6S,7R,14R,15S,18S,21S,22R)-5,7,18-trihydroxy-1,14,21-trimethyl-25-methylidene-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/e420a330-8415-11ee-9865-c90411cb907a.jpg "2D Structure of (1S,2S,3R,5S,6S,7R,14R,15S,18S,21S,22R)-5,7,18-trihydroxy-1,14,21-trimethyl-25-methylidene-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.58% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.31% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.10% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.02% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.14% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.85% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.08% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.18% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.11% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.94% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.29% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.18% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.97% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.17% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.37% | 99.23% |
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.
| Physalis minima |
| PubChem | 162980510 |
| LOTUS | LTS0207100 |
| wikiData | Q105284658 |