[17-[2,3-dihydroxy-4-(4-hydroxy-4-methyl-5-oxooxolan-3-yl)butan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
Internal ID | 2a29539b-f8c7-4b00-97fd-281c0f5a6b11 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives |
IUPAC Name | [17-[2,3-dihydroxy-4-(4-hydroxy-4-methyl-5-oxooxolan-3-yl)butan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate |
SMILES (Canonical) | CC(=O)OC1CC(CC2=CCC3C4CCC(C4(CCC3C12C)C)C(C)(C(CC5COC(=O)C5(C)O)O)O)O |
SMILES (Isomeric) | CC(=O)OC1CC(CC2=CCC3C4CCC(C4(CCC3C12C)C)C(C)(C(CC5COC(=O)C5(C)O)O)O)O |
InChI | InChI=1S/C30H46O8/c1-16(31)38-25-14-19(32)12-17-6-7-20-21-8-9-23(27(21,2)11-10-22(20)28(17,25)3)30(5,36)24(33)13-18-15-37-26(34)29(18,4)35/h6,18-25,32-33,35-36H,7-15H2,1-5H3 |
InChI Key | JTTNXCPQWKBGNX-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H46O8 |
Molecular Weight | 534.70 g/mol |
Exact Mass | 534.31926842 g/mol |
Topological Polar Surface Area (TPSA) | 134.00 Ų |
XlogP | 3.00 |
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 | 98.52% | 97.25% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.94% | 85.14% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.95% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.35% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 96.11% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.66% | 96.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.10% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.65% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.08% | 89.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.20% | 95.89% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.18% | 93.04% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.94% | 97.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.89% | 86.33% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.15% | 96.95% |
CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.53% | 90.93% |
CHEMBL204 | P00734 | Thrombin | 85.60% | 96.01% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.57% | 95.56% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.54% | 93.18% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.38% | 91.19% |
CHEMBL5028 | O14672 | ADAM10 | 84.06% | 97.50% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.87% | 97.28% |
CHEMBL1871 | P10275 | Androgen Receptor | 81.53% | 96.43% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.52% | 93.56% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.75% | 89.50% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.33% | 91.07% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.13% | 94.00% |
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 peruviana |
PubChem | 163025659 |
LOTUS | LTS0266793 |
wikiData | Q105134992 |