17-(5-Ethyl-7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol

Details

• Internal ID: f125dbee-6b4a-4d18-9aa9-1b33d8a6e194
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: 17-(5-ethyl-7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol
• SMILES (Canonical): CCC(CCC(C)C1C(C(C2C1(CCC3C2(CC(C4C3(CCC(C4O)O)C)O)O)C)O)O)C(C)CO
• SMILES (Isomeric): CCC(CCC(C)C1C(C(C2C1(CCC3C2(CC(C4C3(CCC(C4O)O)C)O)O)C)O)O)C(C)CO
• InChI: InChI=1S/C29H52O7/c1-6-17(16(3)14-30)8-7-15(2)21-24(34)25(35)26-28(21,5)12-10-20-27(4)11-9-18(31)23(33)22(27)19(32)13-29(20,26)36/h15-26,30-36H,6-14H2,1-5H3
• InChI Key: FPSMKNJLMCVHAE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₅₂O₇
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.37130399 g/mol
• Topological Polar Surface Area (TPSA): 142.00 Ų
• XlogP: 3.10

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	98.78%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.75%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.14%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.43%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	93.58%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.10%	97.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.24%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.89%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.28%	91.11%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.24%	95.58%
CHEMBL221	P23219	Cyclooxygenase-1	88.87%	90.17%
CHEMBL206	P03372	Estrogen receptor alpha	88.33%	97.64%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.33%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.18%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.10%	96.47%
CHEMBL4040	P28482	MAP kinase ERK2	87.03%	83.82%
CHEMBL268	P43235	Cathepsin K	86.47%	96.85%
CHEMBL2996	Q05655	Protein kinase C delta	86.12%	97.79%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.67%	96.61%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.56%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	85.39%	94.75%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	84.28%	95.42%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.65%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.87%	100.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.11%	100.00%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.47%	95.00%
CHEMBL3837	P07711	Cathepsin L	80.28%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.21%	93.56%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.09%	98.05%

Plants that contains it

• Eurybia conspicua

Cross-Links

• PubChem: 73836459
• LOTUS: LTS0186756
• wikiData: Q104999364