[(3R,4R,5R,6S)-6-[[(2R,3S,4R,7S,8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate

Details

• Internal ID: 2b24763e-71de-4666-ae3c-48f93ddf0d78
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
• IUPAC Name: [(3R,4R,5R,6S)-6-[[(2R,3S,4R,7S,8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
• InChI: InChI=1S/C41H66O14/c1-18(2)19(3)8-9-20(4)22-10-11-23-30-24(12-13-40(22,23)6)41(7)15-26(44)31(45)37(55-39-36(50)34(48)32(46)28(16-42)54-39)25(41)14-27(30)53-38-35(49)33(47)29(17-51-38)52-21(5)43/h14,18,20,22-24,26-39,42,44-50H,3,8-13,15-17H2,1-2,4-7H3/t20-,22-,23+,24+,26-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36-,37-,38+,39+,40-,41-/m1/s1
• InChI Key: LZHKGRUPLPCFFX-BBXFIPTQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₆O₁₄
• Molecular Weight: 783.00 g/mol
• Exact Mass: 782.44525677 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: 2.90

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.68%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.65%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.52%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.08%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.74%	97.25%
CHEMBL220	P22303	Acetylcholinesterase	94.13%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	92.86%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.99%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.89%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.80%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.66%	96.77%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.12%	91.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.64%	89.00%
CHEMBL237	P41145	Kappa opioid receptor	88.51%	98.10%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.64%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.83%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.99%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.74%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.98%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.56%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.62%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.92%	97.14%
CHEMBL5028	O14672	ADAM10	81.75%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.42%	96.90%
CHEMBL5255	O00206	Toll-like receptor 4	81.34%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.31%	100.00%
CHEMBL4208	P20618	Proteasome component C5	81.06%	90.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.47%	97.28%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.38%	93.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.20%	89.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.20%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21674095
• LOTUS: LTS0188857
• wikiData: Q105159877