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

Details

• Internal ID: 8d827323-8225-4ac5-ad4f-3c30482f9b36
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: [(1S,2S,4R,5R,7S,9S,10R,11S,12S,13S,14R,15R,16S,17S,22S,23S,24R,25R)-10,14-diacetyloxy-4,5,22,25-tetrahydroxy-11,15,17,22,23-pentamethyl-3,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-13-yl] acetate
• SMILES (Canonical): CC1C=C2C(C3C1C4(C(C3O)C5C(C(C4OC(=O)C)OC(=O)C)C6(C(C7C(O7)CC6(C(C5=O)O)O)OC(=O)C)C)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]3O)[C@H]5[C@H]([C@@H]([C@@H]4OC(=O)C)OC(=O)C)[C@]6([C@H]([C@@H]7[C@@H](O7)C[C@@]6([C@H](C5=O)O)O)OC(=O)C)C)C)([C@](C(=O)O2)(C)O)C
• InChI: InChI=1S/C34H44O14/c1-11-9-16-31(6,33(8,42)29(41)48-16)21-18(11)30(5)19(23(21)39)17-20(25(44-12(2)35)27(30)45-13(3)36)32(7)28(46-14(4)37)24-15(47-24)10-34(32,43)26(40)22(17)38/h9,11,15,17-21,23-28,39-40,42-43H,10H2,1-8H3/t11-,15+,17+,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+,30-,31+,32+,33-,34+/m1/s1
• InChI Key: GOILZVXLRRKTKY-WUXLXYCWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₄O₁₄
• Molecular Weight: 676.70 g/mol
• Exact Mass: 676.27310607 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: 0.00

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
CHEMBL4040	P28482	MAP kinase ERK2	99.92%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.71%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.48%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.09%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.56%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.54%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.84%	95.56%
CHEMBL4208	P20618	Proteasome component C5	90.98%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.98%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.86%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.79%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	87.20%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	86.97%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.39%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.54%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.86%	92.50%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.95%	85.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.56%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.33%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.26%	97.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.36%	89.50%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.23%	86.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.11%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.01%	93.00%

Plants that contains it

• Tacca chantrieri
• Tacca plantaginea

Cross-Links

• PubChem: 132076169
• LOTUS: LTS0064789
• wikiData: Q105014003