18-Hydroxyaylthonic acid

Details

• Internal ID: 714106c7-ddde-4f14-a5b7-ded12efabdfb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: 2-[(1S,2R,4S,4aR,8aR)-4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetic acid
• SMILES (Canonical): CC1CC(C2(C(C1(C)CC(=O)O)CCC=C2CO)C)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CC(=O)O)CCC=C2CO)C)O
• InChI: InChI=1S/C16H26O4/c1-10-7-13(18)16(3)11(9-17)5-4-6-12(16)15(10,2)8-14(19)20/h5,10,12-13,17-18H,4,6-9H2,1-3H3,(H,19,20)/t10-,12-,13+,15+,16+/m1/s1
• InChI Key: RZBZLUOWVXTMQN-BBJCOLAGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₄
• Molecular Weight: 282.37 g/mol
• Exact Mass: 282.18310931 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.60

Synonyms

• CHEMBL374723

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	97.22%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.02%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.64%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.99%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.55%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.87%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.42%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.53%	94.45%
CHEMBL5028	O14672	ADAM10	81.91%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.41%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.38%	95.56%

Plants that contains it

• Dicranopteris linearis

Cross-Links

• PubChem: 16109818
• LOTUS: LTS0069851
• wikiData: Q105248317