[10-Acetyloxy-5,17-dihydroxy-11,15-dimethyl-16-[1-[4-methyl-6-oxo-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate

Details

• Internal ID: a84593a7-28dd-4473-9b29-bb9ea336736b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: [10-acetyloxy-5,17-dihydroxy-11,15-dimethyl-16-[1-[4-methyl-6-oxo-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(C)C2C(CC3C2(C(CC4C3C5C(O5)C6(C4(C(C7C(C6)O7)OC(=O)C)C)O)OC(=O)C)C)O)COC8C(C(C(C(O8)CO)O)O)O
• SMILES (Isomeric): CC1=C(C(=O)OC(C1)C(C)C2C(CC3C2(C(CC4C3C5C(O5)C6(C4(C(C7C(C6)O7)OC(=O)C)C)O)OC(=O)C)C)O)COC8C(C(C(C(O8)CO)O)O)O
• InChI: InChI=1S/C38H54O16/c1-13-7-21(52-34(46)17(13)12-48-35-29(45)28(44)27(43)23(11-39)53-35)14(2)26-20(42)8-18-25-19(9-24(36(18,26)5)49-15(3)40)37(6)32(50-16(4)41)30-22(51-30)10-38(37,47)33-31(25)54-33/h14,18-33,35,39,42-45,47H,7-12H2,1-6H3
• InChI Key: MAUWXIXDBHEPFC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₄O₁₆
• Molecular Weight: 766.80 g/mol
• Exact Mass: 766.34118563 g/mol
• Topological Polar Surface Area (TPSA): 244.00 Ų
• XlogP: -0.50

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	99.82%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.87%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.88%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.11%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.74%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	92.11%	97.79%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.74%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.90%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.61%	95.56%
CHEMBL299	P17252	Protein kinase C alpha	88.65%	98.03%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.06%	90.08%
CHEMBL220	P22303	Acetylcholinesterase	88.02%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.80%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.05%	99.23%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	87.00%	82.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.49%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.46%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.34%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.05%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.50%	97.25%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.95%	91.24%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.46%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.82%	96.47%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.63%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.51%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	81.79%	94.73%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.10%	93.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.89%	96.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.68%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.65%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.52%	91.19%

Plants that contains it

• Tacca chantrieri

Cross-Links

• PubChem: 85408047
• LOTUS: LTS0152103
• wikiData: Q105160544