[6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl octadeca-9,12,15-trienoate

Details

• Internal ID: 240f58d3-51d1-4ef0-b189-b7ad87d0fba8
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: [6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl octadeca-9,12,15-trienoate
• SMILES (Canonical): CCC=CCC=CCC=CCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(CC)C(C)C)C)C)O)O)O
• SMILES (Isomeric): CCC=CCC=CCC=CCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(CC)C(C)C)C)C)O)O)O
• InChI: InChI=1S/C53H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h10-11,13-14,16-17,27,37-39,41-46,48-51,55-57H,8-9,12,15,18-26,28-36H2,1-7H3
• InChI Key: BYFNXTURFRVSSA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₈O₇
• Molecular Weight: 837.30 g/mol
• Exact Mass: 836.65300514 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 13.90

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
CHEMBL220	P22303	Acetylcholinesterase	99.61%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.90%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.06%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.69%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.46%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.35%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	93.06%	92.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.04%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.32%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.81%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.65%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.54%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.54%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.85%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.89%	86.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.47%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.04%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.94%	90.71%
CHEMBL1871	P10275	Androgen Receptor	85.37%	96.43%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.17%	89.62%
CHEMBL2179	P04062	Beta-glucocerebrosidase	85.07%	85.31%
CHEMBL226	P30542	Adenosine A1 receptor	85.06%	95.93%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.97%	96.00%
CHEMBL5028	O14672	ADAM10	83.37%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.35%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.13%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	82.83%	94.75%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.16%	96.38%
CHEMBL221	P23219	Cyclooxygenase-1	81.85%	90.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.52%	97.50%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.29%	85.94%

Plants that contains it

• Capsicum annuum
• Cremanthodium discoideum
• Edgeworthia chrysantha
• Euphorbia petiolata

Cross-Links

• PubChem: 77916710
• LOTUS: LTS0084661
• wikiData: Q104949196