[(3S,8S,9S,10R,13S,14S,17R)-17-[(1R)-2-hydroxy-1-[(2R)-5-(methoxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

Details

• Internal ID: 2ae52ce2-3057-484d-965f-8297a807e7eb
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: [(3S,8S,9S,10R,13S,14S,17R)-17-[(1R)-2-hydroxy-1-[(2R)-5-(methoxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(CO)C2CCC3C2(CCC4C3CC=C5C4(C(=O)CC(C5)OS(=O)(=O)O)C)C)COC
• SMILES (Isomeric): CC1=C(C(=O)O[C@H](C1)[C@@H](CO)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C[C@H](C5)OS(=O)(=O)O)C)C)COC
• InChI: InChI=1S/C29H42O9S/c1-16-11-25(37-27(32)21(16)15-36-4)20(14-30)23-8-7-22-19-6-5-17-12-18(38-39(33,34)35)13-26(31)29(17,3)24(19)9-10-28(22,23)2/h5,18-20,22-25,30H,6-15H2,1-4H3,(H,33,34,35)/t18-,19-,20-,22-,23+,24-,25+,28-,29-/m0/s1
• InChI Key: ULBCDFQMEHBPLS-SMTCLPNWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₂O₉S
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.25495409 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: 2.80

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
CHEMBL1937	Q92769	Histone deacetylase 2	96.27%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.22%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.47%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.04%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.28%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.74%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.61%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.26%	90.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.86%	99.23%
CHEMBL226	P30542	Adenosine A1 receptor	88.69%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.54%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.50%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.19%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.25%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.34%	97.14%
CHEMBL204	P00734	Thrombin	85.33%	96.01%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.01%	97.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.82%	93.04%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.27%	89.67%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.66%	93.03%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.67%	93.99%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	81.42%	85.49%
CHEMBL3524	P56524	Histone deacetylase 4	81.39%	92.97%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.77%	94.45%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.66%	88.56%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.63%	95.83%

Plants that contains it

• Datura metel

Cross-Links

• PubChem: 162994066
• LOTUS: LTS0075066
• wikiData: Q105274999