2-[(1S,2R,4S,4aR,8aR)-5-formyl-4-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetic acid

Details

• Internal ID: 7bbd4e49-e730-41ae-83a9-341177d1fa23
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: 2-[(1S,2R,4S,4aR,8aR)-5-formyl-4-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetic acid
• InChI: InChI=1S/C16H24O4/c1-10-7-13(18)16(3)11(9-17)5-4-6-12(16)15(10,2)8-14(19)20/h5,9-10,12-13,18H,4,6-8H2,1-3H3,(H,19,20)/t10-,12-,13+,15+,16+/m1/s1
• InChI Key: FUPWOGMZEYIFOH-BBJCOLAGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₄
• Molecular Weight: 280.36 g/mol
• Exact Mass: 280.16745924 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 2.20

Synonyms

• CHEMBL375833

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	96.67%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.81%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.21%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.15%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.90%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.36%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.18%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.55%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	85.01%	91.19%
CHEMBL5028	O14672	ADAM10	84.01%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.62%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.40%	86.33%

Plants that contains it

• Dicranopteris linearis

Cross-Links

• PubChem: 16109819
• LOTUS: LTS0070698
• wikiData: Q105001929