(3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Internal ID | b6872f87-a585-4fc6-ad87-6f62797bebcf |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives |
IUPAC Name | (3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-hydroxy-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(CCC(C4)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(CC[C@H](C4)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O |
InChI | InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,25+,26+,27-,28+/m0/s1 |
InChI Key | SBSXXCCMIWEPEE-DIQOEJRUSA-N |
Popularity | 0 references in papers |
Molecular Formula | C28H48O4 |
Molecular Weight | 448.70 g/mol |
Exact Mass | 448.35526001 g/mol |
Topological Polar Surface Area (TPSA) | 77.80 Ų |
XlogP | 5.70 |
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 | 96.07% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.31% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.66% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.00% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 92.41% | 98.95% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.17% | 85.31% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.72% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.16% | 94.45% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.78% | 92.88% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.68% | 90.71% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.00% | 96.77% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.49% | 93.04% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.41% | 85.14% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.56% | 93.03% |
CHEMBL299 | P17252 | Protein kinase C alpha | 83.18% | 98.03% |
CHEMBL237 | P41145 | Kappa opioid receptor | 82.94% | 98.10% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.84% | 97.14% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 82.40% | 97.79% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.01% | 95.89% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.57% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.52% | 89.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.47% | 95.89% |
CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.95% | 85.11% |
CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.61% | 95.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.50% | 100.00% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.47% | 98.05% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.23% | 97.05% |
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.
Picea sitchensis |
Pinus thunbergii |
Typha latifolia |
Zea mays |
PubChem | 13475124 |
LOTUS | LTS0173949 |
wikiData | Q105249681 |