Knerachelin A

Details

• Internal ID: f96ad697-d15f-4c25-a385-07c3f41d4ece
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(2,6-dihydroxy-4-methoxyphenyl)-5-phenylpentan-1-one
• SMILES (Canonical): COC1=CC(=C(C(=C1)O)C(=O)CCCCC2=CC=CC=C2)O
• SMILES (Isomeric): COC1=CC(=C(C(=C1)O)C(=O)CCCCC2=CC=CC=C2)O
• InChI: InChI=1S/C18H20O4/c1-22-14-11-16(20)18(17(21)12-14)15(19)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,11-12,20-21H,5-6,9-10H2,1H3
• InChI Key: ICBQRENZQVXEPH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₄
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.13615911 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.70
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• 152110-11-7
• 1-(2,6-dihydroxy-4-methoxyphenyl)-5-phenylpentan-1-one
• CHEMBL456302
• DTXSID80164957
• 1-Pentanone, 1-(2,6-dihydroxy-4-methoxyphenyl)-5-phenyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9325	93.25%
Caco-2	+	0.7437	74.37%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.9320	93.20%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.8516	85.16%
OATP1B3 inhibitior	+	0.9502	95.02%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7014	70.14%
P-glycoprotein inhibitior	-	0.5094	50.94%
P-glycoprotein substrate	-	0.8049	80.49%
CYP3A4 substrate	-	0.5246	52.46%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7565	75.65%
CYP3A4 inhibition	+	0.7641	76.41%
CYP2C9 inhibition	+	0.8471	84.71%
CYP2C19 inhibition	+	0.9496	94.96%
CYP2D6 inhibition	-	0.6466	64.66%
CYP1A2 inhibition	+	0.9332	93.32%
CYP2C8 inhibition	+	0.6757	67.57%
CYP inhibitory promiscuity	+	0.7881	78.81%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8045	80.45%
Carcinogenicity (trinary)	Non-required	0.7257	72.57%
Eye corrosion	-	0.9805	98.05%
Eye irritation	+	0.5631	56.31%
Skin irritation	-	0.7204	72.04%
Skin corrosion	-	0.9051	90.51%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7205	72.05%
Micronuclear	-	0.6582	65.82%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8972	89.72%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.6784	67.84%
Acute Oral Toxicity (c)	III	0.6736	67.36%
Estrogen receptor binding	+	0.8779	87.79%
Androgen receptor binding	+	0.6872	68.72%
Thyroid receptor binding	+	0.5510	55.10%
Glucocorticoid receptor binding	+	0.7908	79.08%
Aromatase binding	+	0.7634	76.34%
PPAR gamma	+	0.8700	87.00%
Honey bee toxicity	-	0.9387	93.87%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5855	58.55%
Fish aquatic toxicity	+	0.9390	93.90%

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	97.79%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.99%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.26%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.24%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.24%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.91%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.01%	94.62%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	89.78%	92.67%
CHEMBL4208	P20618	Proteasome component C5	87.75%	90.00%
CHEMBL2535	P11166	Glucose transporter	86.10%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.84%	95.50%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.63%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	83.32%	94.73%

Plants that contains it

• Knema furfuracea

Cross-Links

• PubChem: 197624
• LOTUS: LTS0261411
• wikiData: Q83034057