ST 29:1;O;Hex;FA 18:0

Details

• Internal ID: 085c2b9a-32b2-4222-b8d5-6f71323f1d37
• 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 octadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCCCC(=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): CCCCCCCCCCCCCCCCCC(=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/C53H94O7/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/h27,37-39,41-46,48-51,55-57H,8-26,28-36H2,1-7H3
• InChI Key: WHXVFRBDLSVIIH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₉₄O₇
• Molecular Weight: 843.30 g/mol
• Exact Mass: 842.69995533 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 16.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.99%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.48%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.39%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.68%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.53%	94.45%
CHEMBL220	P22303	Acetylcholinesterase	96.65%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.81%	99.17%
CHEMBL240	Q12809	HERG	95.05%	89.76%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.96%	93.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	94.38%	85.94%
CHEMBL5255	O00206	Toll-like receptor 4	94.28%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.58%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.18%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.78%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.62%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.33%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.34%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.40%	86.33%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.76%	92.86%
CHEMBL1871	P10275	Androgen Receptor	87.42%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.41%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.27%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.23%	89.05%
CHEMBL299	P17252	Protein kinase C alpha	84.29%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	83.98%	97.79%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.95%	85.31%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.89%	96.47%
CHEMBL5028	O14672	ADAM10	82.66%	97.50%
CHEMBL226	P30542	Adenosine A1 receptor	82.42%	95.93%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.16%	95.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.56%	89.62%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.12%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.05%	96.90%
CHEMBL3401	O75469	Pregnane X receptor	80.95%	94.73%

Plants that contains it

• Alisma plantago-aquatica
• Capsicum annuum
• Dimocarpus fumatus
• Dioscorea bulbifera
• Fernandoa adenophylla
• Ficus carica
• Mandragora officinarum

Cross-Links

• PubChem: 76011765
• LOTUS: LTS0087709
• wikiData: Q104977187