[(1S,4aS,7S,7aR)-4-[[(2R,3S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxymethyl]-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate

Details

• Internal ID: 215994e5-fe2d-477b-b0b6-3d413658e7a8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: [(1S,4aS,7S,7aR)-4-[[(2R,3S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxymethyl]-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OC1C2C(CCC2C(=CO1)COC3C(C(=O)C(C(O3)CO)O)O)CO
• SMILES (Isomeric): CC(C)CC(=O)O[C@H]1[C@H]2[C@H](CC[C@@H]2C(=CO1)CO[C@H]3[C@@H](C(=O)[C@H]([C@@H](O3)CO)O)O)CO
• InChI: InChI=1S/C21H32O10/c1-10(2)5-15(24)31-20-16-11(6-22)3-4-13(16)12(8-28-20)9-29-21-19(27)18(26)17(25)14(7-23)30-21/h8,10-11,13-14,16-17,19-23,25,27H,3-7,9H2,1-2H3/t11-,13-,14+,16+,17+,19-,20+,21-/m1/s1
• InChI Key: SQAHFLZTNKHFLW-VRCLXVOJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₁₀
• Molecular Weight: 444.50 g/mol
• Exact Mass: 444.19954721 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: -0.10

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	99.97%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.57%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.85%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.85%	86.92%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.58%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	92.40%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.80%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.76%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.89%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	87.42%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.21%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.64%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.40%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	80.35%	91.19%

Plants that contains it

• Penstemon procerus

Cross-Links

• PubChem: 163069101
• LOTUS: LTS0207947
• wikiData: Q105257725