(3aR,7aS)-3a-hydroxy-1-[(E)-3-phenylprop-2-enoyl]-2,3,7,7a-tetrahydroindol-6-one

Details

• Internal ID: 60227ff0-c29c-4c37-9ae6-f92ea8f9ce6b
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives
• IUPAC Name: (3aR,7aS)-3a-hydroxy-1-[(E)-3-phenylprop-2-enoyl]-2,3,7,7a-tetrahydroindol-6-one
• InChI: InChI=1S/C17H17NO3/c19-14-8-9-17(21)10-11-18(15(17)12-14)16(20)7-6-13-4-2-1-3-5-13/h1-9,15,21H,10-12H2/b7-6+/t15-,17-/m0/s1
• InChI Key: GIDUMOBEKYKEKW-PDZIMXBZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₇NO₃
• Molecular Weight: 283.32 g/mol
• Exact Mass: 283.12084340 g/mol
• Topological Polar Surface Area (TPSA): 57.60 Ų
• XlogP: 1.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.91%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.00%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	94.03%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.71%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.63%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.38%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.79%	89.00%
CHEMBL2581	P07339	Cathepsin D	87.46%	98.95%
CHEMBL5028	O14672	ADAM10	85.73%	97.50%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.70%	96.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.69%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.26%	99.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.08%	94.62%
CHEMBL321	P14780	Matrix metalloproteinase 9	80.80%	92.12%

Plants that contains it

• Toussaintia orientalis

Cross-Links

• PubChem: 163013964
• LOTUS: LTS0179783
• wikiData: Q105008900