[(1R,5S,7S,9S,10R,11R,12R,13S,14R,15R,16S,17S,22S,23S,24R,25S)-10,13,14-triacetyloxy-3,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacosa-2,18-dien-25-yl] acetate

Details

• Internal ID: f808c144-3c6d-441f-975e-f23d563211a1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: [(1R,5S,7S,9S,10R,11R,12R,13S,14R,15R,16S,17S,22S,23S,24R,25S)-10,13,14-triacetyloxy-3,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacosa-2,18-dien-25-yl] acetate
• SMILES (Canonical): CC1C=C2C(C3C1C4(C(C3OC(=O)C)C5=C(C(=O)C6CC7C(O7)C(C6(C5C(C4OC(=O)C)OC(=O)C)C)OC(=O)C)O)C)(C(C(=O)O2)(C)O)C
• SMILES (Isomeric): C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@@]4([C@@H]([C@H]3OC(=O)C)C5=C(C(=O)[C@H]6C[C@H]7[C@H](O7)[C@@H]([C@@]6([C@H]5[C@@H]([C@@H]4OC(=O)C)OC(=O)C)C)OC(=O)C)O)C)([C@](C(=O)O2)(C)O)C
• InChI: InChI=1S/C36H44O14/c1-12-10-19-35(8,36(9,44)32(43)50-19)24-21(12)34(7)22(28(24)45-13(2)37)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(25(41)26(20)42)11-18-27(49-18)30(33)47-15(4)39/h10,12,17-18,21-24,27-31,42,44H,11H2,1-9H3/t12-,17-,18+,21+,22-,23-,24+,27+,28-,29+,30+,31+,33+,34-,35+,36-/m1/s1
• InChI Key: QREUCQIXJGQKSM-BOMVVGLDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₄O₁₄
• Molecular Weight: 700.70 g/mol
• Exact Mass: 700.27310607 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: 1.50

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.00%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.38%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.47%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	95.06%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.98%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.10%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	90.06%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.95%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.87%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.76%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.97%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.94%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.44%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.43%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.23%	100.00%
CHEMBL2039	P27338	Monoamine oxidase B	83.87%	92.51%
CHEMBL5255	O00206	Toll-like receptor 4	83.33%	92.50%
CHEMBL4208	P20618	Proteasome component C5	83.22%	90.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.16%	94.42%
CHEMBL3401	O75469	Pregnane X receptor	82.56%	94.73%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.53%	85.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.25%	96.77%

Plants that contains it

• Tacca plantaginea

Cross-Links

• PubChem: 56925337
• LOTUS: LTS0033828
• wikiData: Q105226255