[10-Acetyloxy-5-hydroxy-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: fff88fcc-a5bc-417c-a06e-cdd88ba641f6
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: [10-acetyloxy-5-hydroxy-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)C2CCC3C2(C(CC4C3C5C(O5)C6(C4(C(C7C(C6)O7)OC(=O)C)C)O)OC(=O)C)C)COC8C(C(C(C(O8)CO)O)O)O
• SMILES (Isomeric): CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(C(CC4C3C5C(O5)C6(C4(C(C7C(C6)O7)OC(=O)C)C)O)OC(=O)C)C)COC8C(C(C(C(O8)CO)O)O)O
• InChI: InChI=1S/C38H54O15/c1-14-9-22(51-34(45)18(14)13-47-35-29(44)28(43)27(42)24(12-39)52-35)15(2)19-7-8-20-26-21(10-25(36(19,20)5)48-16(3)40)37(6)32(49-17(4)41)30-23(50-30)11-38(37,46)33-31(26)53-33/h15,19-33,35,39,42-44,46H,7-13H2,1-6H3
• InChI Key: QKJMGMVEODCHCQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₄O₁₅
• Molecular Weight: 750.80 g/mol
• Exact Mass: 750.34627101 g/mol
• Topological Polar Surface Area (TPSA): 224.00 Ų
• XlogP: 0.80

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.29%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.99%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.58%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.17%	97.09%
CHEMBL220	P22303	Acetylcholinesterase	94.14%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.00%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.30%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	90.71%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.55%	97.25%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.49%	90.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.43%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.64%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.66%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.85%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.56%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.53%	96.47%
CHEMBL299	P17252	Protein kinase C alpha	86.48%	98.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.27%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.08%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	85.32%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.13%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.68%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.72%	91.19%
CHEMBL4072	P07858	Cathepsin B	83.65%	93.67%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.00%	91.24%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.90%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.74%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.47%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.71%	99.17%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.37%	82.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.04%	98.75%

Plants that contains it

• Tacca chantrieri

Cross-Links

• PubChem: 162990246
• LOTUS: LTS0060480
• wikiData: Q105223157