Knerachelin B

Details

• Internal ID: 4d148312-94f2-4766-8f90-dcce54168d34
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(2,6-dihydroxyphenyl)-5-phenylpentan-1-one
• SMILES (Canonical): C1=CC=C(C=C1)CCCCC(=O)C2=C(C=CC=C2O)O
• SMILES (Isomeric): C1=CC=C(C=C1)CCCCC(=O)C2=C(C=CC=C2O)O
• InChI: InChI=1S/C17H18O3/c18-14(17-15(19)11-6-12-16(17)20)10-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,11-12,19-20H,4-5,9-10H2
• InChI Key: MCFQVPWNIUZPJV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₃
• Molecular Weight: 270.32 g/mol
• Exact Mass: 270.125594432 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.69
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• 152110-12-8
• 1-(2,6-dihydroxyphenyl)-5-phenylpentan-1-one
• CHEMBL456303
• DTXSID40164958
• 1-(2,6-dihydroxyphenyl)-5-phenyl-1-pentanone
• 1-Pentanone, 1-(2,6-dihydroxyphenyl)-5-phenyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9667	96.67%
Caco-2	+	0.8502	85.02%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.9134	91.34%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.9092	90.92%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7301	73.01%
P-glycoprotein inhibitior	-	0.8419	84.19%
P-glycoprotein substrate	-	0.8254	82.54%
CYP3A4 substrate	-	0.6056	60.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7874	78.74%
CYP3A4 inhibition	+	0.7030	70.30%
CYP2C9 inhibition	+	0.8905	89.05%
CYP2C19 inhibition	+	0.9141	91.41%
CYP2D6 inhibition	-	0.7553	75.53%
CYP1A2 inhibition	+	0.8067	80.67%
CYP2C8 inhibition	-	0.6622	66.22%
CYP inhibitory promiscuity	+	0.7330	73.30%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8134	81.34%
Carcinogenicity (trinary)	Non-required	0.6874	68.74%
Eye corrosion	-	0.9806	98.06%
Eye irritation	+	0.9319	93.19%
Skin irritation	+	0.5399	53.99%
Skin corrosion	-	0.8707	87.07%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4777	47.77%
Micronuclear	-	0.6682	66.82%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.4809	48.09%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6815	68.15%
Acute Oral Toxicity (c)	III	0.6925	69.25%
Estrogen receptor binding	+	0.8404	84.04%
Androgen receptor binding	-	0.6258	62.58%
Thyroid receptor binding	-	0.5317	53.17%
Glucocorticoid receptor binding	+	0.5390	53.90%
Aromatase binding	-	0.5073	50.73%
PPAR gamma	+	0.7724	77.24%
Honey bee toxicity	-	0.9568	95.68%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9516	95.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.52%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.21%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.97%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.35%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.10%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.04%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.66%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	84.18%	90.20%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.56%	96.25%
CHEMBL3401	O75469	Pregnane X receptor	82.42%	94.73%

Plants that contains it

• Knema furfuracea

Cross-Links

• PubChem: 197625
• LOTUS: LTS0201432
• wikiData: Q83034059