(1R,3R,3aS,7aS)-3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid

Details

• Internal ID: dc74e59b-c2d3-421f-bfd8-177f23d4a446
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (1R,3R,3aS,7aS)-3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid
• SMILES (Canonical): CC1CC(C2(C1CCC(=C2)C(=O)O)C(=O)C(C)C)O
• SMILES (Isomeric): C[C@@H]1C[C@H]([C@@]2([C@H]1CCC(=C2)C(=O)O)C(=O)C(C)C)O
• InChI: InChI=1S/C15H22O4/c1-8(2)13(17)15-7-10(14(18)19)4-5-11(15)9(3)6-12(15)16/h7-9,11-12,16H,4-6H2,1-3H3,(H,18,19)/t9-,11+,12-,15-/m1/s1
• InChI Key: DPAPFQJDXGYKDD-JDTTZNEISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 2.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.38%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.16%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.72%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.63%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.38%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.58%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.68%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.95%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	82.05%	90.17%
CHEMBL5028	O14672	ADAM10	81.37%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.41%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163187672
• LOTUS: LTS0207606
• wikiData: Q104986371