(3S,8S,9R,10R,13S,14R,16S,17S)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14,16-triol
Internal ID | cc1a1923-73fc-489a-906f-f2056117ba92 |
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 | (3S,8S,9R,10R,13S,14R,16S,17S)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14,16-triol |
SMILES (Canonical) | CC(C)CCC(C(C)C1C(CC2(C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O)O)O |
SMILES (Isomeric) | C[C@@H]([C@@H]1[C@H](C[C@@]2([C@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O)[C@H](CCC(C)C)O |
InChI | InChI=1S/C27H46O4/c1-16(2)6-9-22(29)17(3)24-23(30)15-27(31)21-8-7-18-14-19(28)10-12-25(18,4)20(21)11-13-26(24,27)5/h7,16-17,19-24,28-31H,6,8-15H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1 |
InChI Key | QSUWZRXBAYTTIZ-LIZWOPGQSA-N |
Popularity | 0 references in papers |
Molecular Formula | C27H46O4 |
Molecular Weight | 434.70 g/mol |
Exact Mass | 434.33960994 g/mol |
Topological Polar Surface Area (TPSA) | 80.90 Ų |
XlogP | 4.40 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.47% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.60% | 97.25% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 96.91% | 95.93% |
CHEMBL2581 | P07339 | Cathepsin D | 94.81% | 98.95% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.46% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.36% | 97.09% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.03% | 93.56% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.82% | 85.14% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.10% | 100.00% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.03% | 98.05% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 88.93% | 97.79% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.72% | 95.89% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.28% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.73% | 95.89% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.73% | 82.69% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.31% | 89.05% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.91% | 94.45% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.02% | 97.14% |
CHEMBL255 | P29275 | Adenosine A2b receptor | 82.62% | 98.59% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.43% | 89.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.71% | 90.17% |
CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.67% | 95.00% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.33% | 95.58% |
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.
Beaucarnea hookeri |
PubChem | 162983134 |
LOTUS | LTS0155608 |
wikiData | Q105227399 |