4-[4-(4-Hydroxyphenyl)buta-1,3-dienyl]phenol

Details

• Internal ID: 0c7eb6f7-9c37-491d-a88b-04661dd26363
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenol
• InChI: InChI=1S/C16H14O2/c17-15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(18)12-8-14/h1-12,17-18H
• InChI Key: OOBJYHILDOBHJF-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₂
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.099379685 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.82
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenol
• SCHEMBL5179114
• DTXSID30709438
• 1,4-bis-(p-hydroxyphenyl)-butadiene
• 4,4'-(Buta-1,3-diene-1,4-diyl)diphenol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	-	0.5128	51.28%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6955	69.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8921	89.21%
OATP1B3 inhibitior	+	0.8757	87.57%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5126	51.26%
P-glycoprotein inhibitior	-	0.9446	94.46%
P-glycoprotein substrate	-	0.9878	98.78%
CYP3A4 substrate	-	0.7674	76.74%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.6927	69.27%
CYP3A4 inhibition	-	0.6856	68.56%
CYP2C9 inhibition	+	0.6038	60.38%
CYP2C19 inhibition	+	0.7909	79.09%
CYP2D6 inhibition	-	0.9468	94.68%
CYP1A2 inhibition	+	0.8031	80.31%
CYP2C8 inhibition	-	0.7598	75.98%
CYP inhibitory promiscuity	+	0.7844	78.44%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5412	54.12%
Carcinogenicity (trinary)	Non-required	0.4927	49.27%
Eye corrosion	-	0.9364	93.64%
Eye irritation	+	0.9898	98.98%
Skin irritation	+	0.5078	50.78%
Skin corrosion	-	0.9512	95.12%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6873	68.73%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.5383	53.83%
skin sensitisation	+	0.9708	97.08%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.5532	55.32%
Acute Oral Toxicity (c)	III	0.7127	71.27%
Estrogen receptor binding	+	0.9514	95.14%
Androgen receptor binding	+	0.8967	89.67%
Thyroid receptor binding	+	0.6332	63.32%
Glucocorticoid receptor binding	+	0.8690	86.90%
Aromatase binding	+	0.9300	93.00%
PPAR gamma	+	0.8943	89.43%
Honey bee toxicity	-	0.9459	94.59%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9585	95.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL242	Q92731	Estrogen receptor beta	94.91%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.60%	91.11%
CHEMBL3194	P02766	Transthyretin	87.98%	90.71%
CHEMBL2039	P27338	Monoamine oxidase B	86.00%	92.51%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.28%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.67%	91.71%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.18%	90.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.83%	86.33%

Plants that contains it

• Libocedrus yateensis

Cross-Links

• PubChem: 54160520
• LOTUS: LTS0157424
• wikiData: Q82644378