[(1R,2S,5S,8S,9R,10S,17R,18R,21S,24R,26S,27S)-5-hydroxy-2,9,26-trimethyl-4,22,29-trioxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-dien-10-yl] acetate
Internal ID | 2fa51b7a-5aaf-4b61-b7be-75fb7ea94bb6 |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
IUPAC Name | [(1R,2S,5S,8S,9R,10S,17R,18R,21S,24R,26S,27S)-5-hydroxy-2,9,26-trimethyl-4,22,29-trioxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-dien-10-yl] acetate |
SMILES (Canonical) | CC(=O)OC1C=CCC2=CCC3C(C12C)CCC4(C(=O)OC5(C46C7C(=O)C3(O6)OCC8C7(CC5OC8=O)C)C)O |
SMILES (Isomeric) | CC(=O)O[C@H]1C=CCC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]4(C(=O)O[C@@]5([C@@]46[C@H]7C(=O)[C@@]3(O6)OC[C@@H]8[C@]7(C[C@H]5OC8=O)C)C)O |
InChI | InChI=1S/C30H34O10/c1-14(31)37-19-7-5-6-15-8-9-17-16(26(15,19)3)10-11-28(35)24(34)39-27(4)20-12-25(2)18(23(33)38-20)13-36-29(17)22(32)21(25)30(27,28)40-29/h5,7-8,16-21,35H,6,9-13H2,1-4H3/t16-,17+,18-,19-,20+,21-,25+,26-,27-,28+,29+,30-/m0/s1 |
InChI Key | CYOAUNRGOGAEHF-IOPLYDGBSA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H34O10 |
Molecular Weight | 554.60 g/mol |
Exact Mass | 554.21519728 g/mol |
Topological Polar Surface Area (TPSA) | 135.00 Ų |
XlogP | 1.40 |
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 |
---|---|---|---|---|
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.37% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.14% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.64% | 94.45% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.41% | 94.80% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.35% | 91.11% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.52% | 96.77% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.90% | 97.14% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.40% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.13% | 89.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.10% | 91.19% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.99% | 85.14% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.40% | 82.69% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.96% | 95.71% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.05% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.24% | 95.56% |
CHEMBL2581 | P07339 | Cathepsin D | 85.20% | 98.95% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.98% | 96.61% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.84% | 92.50% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.53% | 92.62% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.34% | 89.50% |
CHEMBL1871 | P10275 | Androgen Receptor | 83.10% | 96.43% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.79% | 95.89% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.95% | 95.38% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.45% | 97.28% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.75% | 86.33% |
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 angulata |
PubChem | 163024544 |
LOTUS | LTS0273193 |
wikiData | Q104972439 |