Desacetyl asperulosidic acid

Details

• Internal ID: 9555c43f-662b-435b-9149-f76107b91ec6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: 5-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
• SMILES (Canonical): C1=C(C2C(C1O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO
• SMILES (Isomeric): C1=C(C2C(C1O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO
• InChI: InChI=1S/C16H22O11/c17-2-5-1-7(19)10-6(14(23)24)4-25-15(9(5)10)27-16-13(22)12(21)11(20)8(3-18)26-16/h1,4,7-13,15-22H,2-3H2,(H,23,24)
• InChI Key: ZVXWFPTVHBWJOU-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₁₁
• Molecular Weight: 390.34 g/mol
• Exact Mass: 390.11621151 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: -3.80

Synonyms

• 18842-99-4
• FT-0686592

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	91.86%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.73%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.15%	99.17%
CHEMBL1811	P34995	Prostanoid EP1 receptor	83.30%	95.71%
CHEMBL3401	O75469	Pregnane X receptor	83.09%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.74%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.64%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.27%	94.62%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.29%	86.92%

Plants that contains it

• Galium mollugo
• Galium rivale
• Gardenia jasminoides
• Globularia bisnagarica
• Gynochthodes officinalis
• Indocypraea montana
• Morinda citrifolia
• Oldenlandia corymbosa
• Plocama calabrica
• Saprosma scortechinii
• Trichotosia latifolia
• Vaccinium dunalianum

Cross-Links

• PubChem: 12315348
• LOTUS: LTS0131319
• wikiData: Q105384750