(2R,3S,5S,8R,9R,10R,13S,14R,17S)-17-[(E,2S,3R,4R)-3,4-dihydroxy-5-propan-2-ylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
Internal ID | 77aa25d3-e04d-4853-879b-7fb1c35374e1 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
IUPAC Name | (2R,3S,5S,8R,9R,10R,13S,14R,17S)-17-[(E,2S,3R,4R)-3,4-dihydroxy-5-propan-2-ylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol |
SMILES (Canonical) | CC=C(C(C)C)C(C(C(C)C1CCC2C1(CCC3C2CCC4C3(CC(C(C4)O)O)C)C)O)O |
SMILES (Isomeric) | C/C=C(/[C@H]([C@@H]([C@@H](C)[C@@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@H]2CC[C@@H]4[C@]3(C[C@H]([C@H](C4)O)O)C)C)O)O)\C(C)C |
InChI | InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-10-11-22-20-9-8-18-14-24(30)25(31)15-29(18,6)23(20)12-13-28(21,22)5/h7,16-18,20-27,30-33H,8-15H2,1-6H3/b19-7+/t17-,18-,20-,21-,22+,23+,24-,25+,26+,27+,28+,29+/m0/s1 |
InChI Key | GQSRIBUSVVSLSQ-STPBSKNSSA-N |
Popularity | 0 references in papers |
Molecular Formula | C29H50O4 |
Molecular Weight | 462.70 g/mol |
Exact Mass | 462.37091007 g/mol |
Topological Polar Surface Area (TPSA) | 80.90 Ų |
XlogP | 6.40 |
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 | 97.82% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.75% | 91.11% |
CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 95.56% | 95.69% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.02% | 90.17% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.48% | 97.25% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.31% | 96.38% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 92.02% | 98.05% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.01% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.92% | 100.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 89.59% | 95.93% |
CHEMBL237 | P41145 | Kappa opioid receptor | 88.97% | 98.10% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.50% | 85.31% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 87.43% | 95.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.82% | 95.89% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.39% | 97.09% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.60% | 89.05% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.49% | 95.71% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.76% | 82.69% |
CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.38% | 85.30% |
CHEMBL1871 | P10275 | Androgen Receptor | 83.35% | 96.43% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.95% | 92.98% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.93% | 95.58% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.81% | 95.50% |
CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 81.49% | 92.95% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.48% | 92.62% |
CHEMBL240 | Q12809 | HERG | 81.31% | 89.76% |
CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.80% | 100.00% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.60% | 92.86% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.34% | 98.75% |
CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.21% | 99.00% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.05% | 95.36% |
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 | 163004275 |
LOTUS | LTS0204246 |
wikiData | Q105015558 |