[(5R,6R,8R,9S,10R,13R,14S,15S,17R)-5,6,14,17-tetrahydroxy-17-[(1R)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-15-yl] acetate

Details

• Internal ID: 70a044e1-871d-42a8-9cd1-5484dbc9c548
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: [(5R,6R,8R,9S,10R,13R,14S,15S,17R)-5,6,14,17-tetrahydroxy-17-[(1R)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-15-yl] acetate
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(C)C2(CC(C3(C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)O)O)C)O)OC(=O)C)O)CO
• SMILES (Isomeric): CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@@]2(C[C@@H]([C@]3([C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)C)O)OC(=O)C)O)CO
• InChI: InChI=1S/C30H42O10/c1-15-11-21(40-25(35)18(15)14-31)16(2)29(37)13-24(39-17(3)32)30(38)20-12-23(34)28(36)9-6-7-22(33)27(28,5)19(20)8-10-26(29,30)4/h6-7,16,19-21,23-24,31,34,36-38H,8-14H2,1-5H3/t16-,19+,20-,21-,23-,24+,26-,27+,28+,29-,30-/m1/s1
• InChI Key: YFXBHSNQUQNGMW-AJULRSEFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂O₁₀
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.27779753 g/mol
• Topological Polar Surface Area (TPSA): 171.00 Ų
• XlogP: 0.90

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.57%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.36%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	94.02%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.56%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	91.57%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.39%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.79%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.24%	91.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.68%	90.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.77%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.61%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.53%	97.14%
CHEMBL2581	P07339	Cathepsin D	88.33%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.89%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.12%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.38%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.30%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	86.17%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	85.45%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.40%	82.69%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.97%	93.04%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.58%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.72%	91.24%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.77%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.82%	91.07%

Plants that contains it

• Physalis angulata

Cross-Links

• PubChem: 16082070
• LOTUS: LTS0205174
• wikiData: Q105347874