[(1S,4aR,6S,7S,7aS)-7-(acetyloxymethyl)-4a,6,7-trihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate

Details

• Internal ID: 9a3a39ca-7f66-4127-991a-e081b48e3bf7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(1S,4aR,6S,7S,7aS)-7-(acetyloxymethyl)-4a,6,7-trihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate
• SMILES (Canonical): CC(C)CC(=O)OC1C2C(CC(C2(COC(=O)C)O)O)(C(=CO1)COC(=O)C(C(C)C)OC(=O)CC(C)C)O
• SMILES (Isomeric): CC(C)CC(=O)O[C@H]1[C@H]2[C@](C[C@@H]([C@]2(COC(=O)C)O)O)(C(=CO1)COC(=O)[C@H](C(C)C)OC(=O)CC(C)C)O
• InChI: InChI=1S/C27H42O12/c1-14(2)8-20(30)38-22(16(5)6)24(32)35-11-18-12-36-25(39-21(31)9-15(3)4)23-26(18,33)10-19(29)27(23,34)13-37-17(7)28/h12,14-16,19,22-23,25,29,33-34H,8-11,13H2,1-7H3/t19-,22-,23-,25-,26-,27-/m0/s1
• InChI Key: LUDMVJVLHCEECS-HXTWUXIJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₂O₁₂
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.26762677 g/mol
• Topological Polar Surface Area (TPSA): 175.00 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.88%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.50%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.41%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.37%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.74%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.39%	97.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.14%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.28%	86.33%
CHEMBL299	P17252	Protein kinase C alpha	83.70%	98.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.51%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.15%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.76%	99.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.61%	82.69%

Plants that contains it

• Valeriana jatamansi

Cross-Links

• PubChem: 125115367
• LOTUS: LTS0201908
• wikiData: Q105157341