4-(4-Hydroxyphenyl)-2-butanone

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	3996dc9a-32d5-411d-8e67-45ab6c173409
Taxonomy	Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
IUPAC Name	4-(4-hydroxyphenyl)butan-2-one
SMILES (Canonical)	CC(=O)CCC1=CC=C(C=C1)O
SMILES (Isomeric)	CC(=O)CCC1=CC=C(C=C1)O
InChI	InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3
InChI Key	NJGBTKGETPDVIK-UHFFFAOYSA-N
Popularity	227 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₂O₂
Molecular Weight	164.20 g/mol
Exact Mass	164.083729621 g/mol
Topological Polar Surface Area (TPSA)	37.30 Å²
XlogP	1.50
Atomic LogP (AlogP)	1.91
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	3

Synonyms

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Raspberry ketone

5471-51-2

4-(4-Hydroxyphenyl)butan-2-one

Frambinone

Oxyphenalon

Rheosmin

4-(p-Hydroxyphenyl)-2-butanone

Rasketone

4-Hydroxybenzylacetone

p-Hydroxybenzyl acetone

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8583	85.83%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.7823	78.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9052	90.52%
OATP1B3 inhibitior	+	0.9619	96.19%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7914	79.14%
P-glycoprotein inhibitior	-	0.9905	99.05%
P-glycoprotein substrate	-	0.8554	85.54%
CYP3A4 substrate	-	0.6681	66.81%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.6857	68.57%
CYP3A4 inhibition	-	0.8321	83.21%
CYP2C9 inhibition	-	0.9542	95.42%
CYP2C19 inhibition	-	0.7909	79.09%
CYP2D6 inhibition	-	0.9226	92.26%
CYP1A2 inhibition	+	0.7989	79.89%
CYP2C8 inhibition	-	0.7368	73.68%
CYP inhibitory promiscuity	-	0.9196	91.96%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6833	68.33%
Carcinogenicity (trinary)	Non-required	0.6860	68.60%
Eye corrosion	+	0.8140	81.40%
Eye irritation	+	0.9909	99.09%
Skin irritation	+	0.8692	86.92%
Skin corrosion	+	0.6867	68.67%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7942	79.42%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.7532	75.32%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.7890	78.90%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	-	0.6475	64.75%
Acute Oral Toxicity (c)	III	0.8556	85.56%
Estrogen receptor binding	-	0.8682	86.82%
Androgen receptor binding	-	0.5702	57.02%
Thyroid receptor binding	-	0.8584	85.84%
Glucocorticoid receptor binding	-	0.8478	84.78%
Aromatase binding	-	0.8219	82.19%
PPAR gamma	-	0.7466	74.66%
Honey bee toxicity	-	0.9387	93.87%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.7239	72.39%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.83%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.23%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.71%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.44%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.71%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	82.11%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.03%	86.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Echinops transiliensis

Haemanthus amarylloides

Hasteola suaveolens