4-[5-(4-Hydroxyphenyl)penta-1,4-dienyl]phenol

Details

• Internal ID: 35cac20b-7891-4e71-9331-d2406d65f367
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 4-[5-(4-hydroxyphenyl)penta-1,4-dienyl]phenol
• SMILES (Canonical): C1=CC(=CC=C1C=CCC=CC2=CC=C(C=C2)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C=CCC=CC2=CC=C(C=C2)O)O
• InChI: InChI=1S/C17H16O2/c18-16-10-6-14(7-11-16)4-2-1-3-5-15-8-12-17(19)13-9-15/h2-13,18-19H,1H2
• InChI Key: YAICIVXHPPILRT-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₂
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.115029749 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.21
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.7373	73.73%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7086	70.86%
OATP2B1 inhibitior	-	0.8433	84.33%
OATP1B1 inhibitior	+	0.8056	80.56%
OATP1B3 inhibitior	+	0.7964	79.64%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5494	54.94%
P-glycoprotein inhibitior	-	0.9025	90.25%
P-glycoprotein substrate	-	0.9830	98.30%
CYP3A4 substrate	-	0.7641	76.41%
CYP2C9 substrate	+	0.5716	57.16%
CYP2D6 substrate	+	0.3705	37.05%
CYP3A4 inhibition	-	0.6091	60.91%
CYP2C9 inhibition	+	0.7134	71.34%
CYP2C19 inhibition	+	0.9194	91.94%
CYP2D6 inhibition	-	0.9103	91.03%
CYP1A2 inhibition	+	0.8469	84.69%
CYP2C8 inhibition	-	0.7197	71.97%
CYP inhibitory promiscuity	+	0.8721	87.21%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5212	52.12%
Carcinogenicity (trinary)	Non-required	0.5001	50.01%
Eye corrosion	-	0.9367	93.67%
Eye irritation	+	0.9830	98.30%
Skin irritation	-	0.5235	52.35%
Skin corrosion	-	0.9325	93.25%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4293	42.93%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.5569	55.69%
skin sensitisation	+	0.9712	97.12%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.4603	46.03%
Acute Oral Toxicity (c)	III	0.8003	80.03%
Estrogen receptor binding	+	0.9557	95.57%
Androgen receptor binding	+	0.8283	82.83%
Thyroid receptor binding	+	0.5769	57.69%
Glucocorticoid receptor binding	+	0.6698	66.98%
Aromatase binding	+	0.8379	83.79%
PPAR gamma	+	0.8470	84.70%
Honey bee toxicity	-	0.9568	95.68%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9582	95.82%

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	93.91%	98.35%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	92.43%	91.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.38%	91.11%
CHEMBL3194	P02766	Transthyretin	86.59%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.87%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.34%	86.33%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.04%	90.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.32%	95.56%

Plants that contains it

• Ginkgo biloba

Cross-Links

• PubChem: 85901230
• LOTUS: LTS0248728
• wikiData: Q105345402