(2'S,3R,5'R,5aR,8S,8aS,9aR)-8-(Acetyloxy)octahydro-8a-hydroxy-3-(hydroxymethyl)-2,4',4',5'-tetramethylspiro(8H-3,9a-epithio-7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-1,3',4-trione

Details

• Internal ID: 78769ea1-b50d-4ef2-8d36-3e69d980cea6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: [(1R,3S,4S,5S,5'R,7R,10R)-3-hydroxy-10-(hydroxymethyl)-4',4',5',11-tetramethyl-3',9,12-trioxospiro[13-thia-8,11-diazatetracyclo[8.2.1.01,8.03,7]tridecane-5,2'-oxolane]-4-yl] acetate
• InChI: InChI=1S/C20H26N2O8S/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3/t9-,11-,13+,17+,18-,19-,20-/m1/s1
• InChI Key: ITMLCHOGYDYPNT-OQIMMBKLSA-N
• Popularity: 17 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆N₂O₈S
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.14098697 g/mol
• Topological Polar Surface Area (TPSA): 159.00 Ų
• XlogP: -0.60

Synonyms

• Sirodesmin A, 14-dethio-, (5'R,7S)-
• (5'R,7S)-14-Dethiosirodesmin A
• 64542-78-5
• CHEBI:9165
• CHEMBL511647
• [(1R,3S,4S,5S,5'R,7R,10R)-3-hydroxy-10-(hydroxymethyl)-4',4',5',11-tetramethyl-3',9,12-trioxospiro[13-thia-8,11-diazatetracyclo[8.2.1.01,8.03,7]tridecane-5,2'-oxolane]-4-yl] acetate
• AC1L9DK2
• DTXSID60214808
• Q27108294

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
CHEMBL2581	P07339	Cathepsin D	97.27%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.71%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.35%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.99%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.93%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.36%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.14%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	83.74%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.63%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	82.63%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.93%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.82%	93.00%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	80.63%	95.27%

Plants that contains it

• Ardisia sieboldii

Cross-Links

• PubChem: 442874
• LOTUS: LTS0121552
• wikiData: Q104911308