(2R,3S,5S,8S,9R,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Internal ID | f4339232-76bd-4d0f-8218-258c323d0511 |
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 | (2R,3S,5S,8S,9R,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
SMILES (Canonical) | CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O |
SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O |
InChI | InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20+,21+,23-,24+,25+,26+,27+,28+/m0/s1 |
InChI Key | VYUIKSFYFRVQLF-CTTIOTNNSA-N |
Popularity | 0 references in papers |
Molecular Formula | C28H48O5 |
Molecular Weight | 464.70 g/mol |
Exact Mass | 464.35017463 g/mol |
Topological Polar Surface Area (TPSA) | 98.00 Ų |
XlogP | 4.70 |
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 | 97.20% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.65% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.67% | 85.14% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.49% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.50% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 92.95% | 98.95% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.82% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.91% | 94.45% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.84% | 85.31% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.35% | 95.00% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.92% | 90.71% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.38% | 93.04% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.08% | 96.77% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.21% | 97.14% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.77% | 95.56% |
CHEMBL237 | P41145 | Kappa opioid receptor | 83.61% | 98.10% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.20% | 96.38% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.94% | 97.05% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.70% | 92.88% |
CHEMBL299 | P17252 | Protein kinase C alpha | 82.69% | 98.03% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.17% | 93.03% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 81.88% | 97.79% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.77% | 89.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 81.51% | 95.93% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.00% | 98.05% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.80% | 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.
Phaseolus vulgaris |
PubChem | 162934960 |
LOTUS | LTS0188996 |
wikiData | Q105299371 |