Andavadoic Acid

Details

• Internal ID: e9a9679d-82d5-45f8-b987-bc88a3d93275
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 2-[(3R,5S)-3,5-dimethyl-5-(10-phenyldecyl)dioxolan-3-yl]acetic acid
• InChI: InChI=1S/C23H36O4/c1-22(19-23(2,27-26-22)18-21(24)25)17-13-8-6-4-3-5-7-10-14-20-15-11-9-12-16-20/h9,11-12,15-16H,3-8,10,13-14,17-19H2,1-2H3,(H,24,25)/t22-,23-/m0/s1
• InChI Key: LSOSWFXHGHKMMC-GOTSBHOMSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₆O₄
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.26135963 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 6.70

Synonyms

• 2-[(3R,5S)-3,5-dimethyl-5-(10-phenyldecyl)dioxolan-3-yl]acetic Acid
• 2-((3R,5S)-3,5-dimethyl-5-(10-phenyldecyl)dioxolan-3-yl)acetic acid
• RefChem:112588
• 538362-83-3
• CHEMBL464754

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	97.84%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.39%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.85%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.26%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	87.53%	90.17%
CHEMBL5805	Q9NR97	Toll-like receptor 8	87.48%	96.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.16%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	84.32%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.12%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.55%	95.56%
CHEMBL3902	P09211	Glutathione S-transferase Pi	83.41%	93.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.38%	99.17%
CHEMBL5028	O14672	ADAM10	81.93%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9969798
• LOTUS: LTS0122250
• wikiData: Q105156697