(6S)-3,5,6-trihydroxy-4,6-dimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one

Details

• Internal ID: d1e04761-be8b-47f7-b28a-94aef62b2403
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: (6S)-3,5,6-trihydroxy-4,6-dimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one
• InChI: InChI=1S/C17H18O5/c1-10-14(19)13(16(21)17(2,22)15(10)20)12(18)9-8-11-6-4-3-5-7-11/h3-7,19-20,22H,8-9H2,1-2H3/t17-/m0/s1
• InChI Key: RYOPKCVNBIKOJU-KRWDZBQOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₅
• Molecular Weight: 302.32 g/mol
• Exact Mass: 302.11542367 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 1.60

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
CHEMBL2581	P07339	Cathepsin D	96.39%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.70%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.47%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.02%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.76%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.49%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.56%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.04%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	82.32%	94.73%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.91%	91.71%
CHEMBL4208	P20618	Proteasome component C5	80.48%	90.00%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.20%	92.67%

Plants that contains it

• Ceratiola ericoides

Cross-Links

• PubChem: 101662622
• LOTUS: LTS0191207
• wikiData: Q105247736