Linderatin

Details

• Internal ID: f0a9c17b-3dc6-4c39-8e69-97a9a4c1ece4
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxy-dihydrochalcones
• IUPAC Name: 3-phenyl-1-[2,4,6-trihydroxy-3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)phenyl]propan-1-one
• SMILES (Canonical): CC1=CC(C(CC1)C(C)C)C2=C(C(=C(C=C2O)O)C(=O)CCC3=CC=CC=C3)O
• SMILES (Isomeric): CC1=CC(C(CC1)C(C)C)C2=C(C(=C(C=C2O)O)C(=O)CCC3=CC=CC=C3)O
• InChI: InChI=1S/C25H30O4/c1-15(2)18-11-9-16(3)13-19(18)23-21(27)14-22(28)24(25(23)29)20(26)12-10-17-7-5-4-6-8-17/h4-8,13-15,18-19,27-29H,9-12H2,1-3H3
• InChI Key: GHISAUFWVUOBIR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₄
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.21440943 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 5.90

Synonyms

• NSC600883
• SCHEMBL15096906
• NSC-600883
• 3-phenyl-1-[2,4,6-trihydroxy-3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)phenyl]propan-1-one

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	98.37%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.78%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.32%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.87%	94.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.09%	95.89%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	86.72%	95.34%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.54%	95.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.98%	93.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.74%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.33%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.43%	99.15%
CHEMBL221	P23219	Cyclooxygenase-1	82.61%	90.17%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.59%	96.25%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.06%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.02%	95.89%
CHEMBL4208	P20618	Proteasome component C5	81.01%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.28%	89.00%

Plants that contains it

• Lindera umbellata
• Mitrella kentii

Cross-Links

• PubChem: 353260
• LOTUS: LTS0219106
• wikiData: Q105008546