[(3S,4S,5S,9R,10R,13R,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-14-hydroxy-4,10,13-trimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

Details

• Internal ID: 7cf6e2bd-81a1-4017-8c58-5b868620bc14
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: [(3S,4S,5S,9R,10R,13R,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-14-hydroxy-4,10,13-trimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
• SMILES (Canonical): CCC(CC(C(C)C1CCC2(C1(CCC3C2=CC(=O)C4C3(CCC(C4C)OC(=O)C5=CC=CC=C5)C)C)O)O)C(C)C
• SMILES (Isomeric): CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)OC(=O)C5=CC=CC=C5)C)C)O)O)C(C)C
• InChI: InChI=1S/C37H54O5/c1-8-25(22(2)3)20-30(38)23(4)27-15-19-37(41)29-21-31(39)33-24(5)32(42-34(40)26-12-10-9-11-13-26)16-17-35(33,6)28(29)14-18-36(27,37)7/h9-13,21-25,27-28,30,32-33,38,41H,8,14-20H2,1-7H3/t23-,24+,25+,27+,28-,30+,32-,33+,35+,36+,37+/m0/s1
• InChI Key: SZMPGALUPQEYJH-ZBPLLFHGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₄O₅
• Molecular Weight: 578.80 g/mol
• Exact Mass: 578.39712482 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 7.70

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
CHEMBL2581	P07339	Cathepsin D	99.55%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	99.55%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.09%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.51%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.79%	97.25%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	93.10%	94.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.05%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.38%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.06%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.94%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.94%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.07%	96.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.17%	95.89%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.02%	94.08%
CHEMBL4208	P20618	Proteasome component C5	83.93%	90.00%
CHEMBL5028	O14672	ADAM10	82.80%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.36%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.45%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.25%	97.14%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.20%	92.67%

Plants that contains it

• Solanum virginianum

Cross-Links

• PubChem: 162981885
• LOTUS: LTS0225835
• wikiData: Q105264258