(1S,2R)-1-(4-hydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]propane-1,3-diol

Details

• Internal ID: abda290b-d182-44e4-a0da-8c663644b833
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (1S,2R)-1-(4-hydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]propane-1,3-diol
• InChI: InChI=1S/C18H20O4/c19-12-15(18(22)14-6-10-17(21)11-7-14)3-1-2-13-4-8-16(20)9-5-13/h1-2,4-11,15,18-22H,3,12H2/b2-1+/t15-,18-/m1/s1
• InChI Key: HPWAVLBKHKUIQJ-JUDDRIGUSA-N
• Popularity: 2 references 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): 80.90 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9630	96.30%
Caco-2	-	0.6483	64.83%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7374	73.74%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.8135	81.35%
OATP1B3 inhibitior	+	0.9434	94.34%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8088	80.88%
BSEP inhibitior	-	0.7311	73.11%
P-glycoprotein inhibitior	-	0.8979	89.79%
P-glycoprotein substrate	-	0.8780	87.80%
CYP3A4 substrate	-	0.6480	64.80%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.6927	69.27%
CYP3A4 inhibition	+	0.6520	65.20%
CYP2C9 inhibition	-	0.7565	75.65%
CYP2C19 inhibition	+	0.5748	57.48%
CYP2D6 inhibition	-	0.9197	91.97%
CYP1A2 inhibition	+	0.7053	70.53%
CYP2C8 inhibition	-	0.6926	69.26%
CYP inhibitory promiscuity	+	0.7370	73.70%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7861	78.61%
Carcinogenicity (trinary)	Non-required	0.7158	71.58%
Eye corrosion	-	0.9900	99.00%
Eye irritation	+	0.6300	63.00%
Skin irritation	-	0.6791	67.91%
Skin corrosion	-	0.9531	95.31%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3649	36.49%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.6211	62.11%
skin sensitisation	+	0.5525	55.25%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.8258	82.58%
Acute Oral Toxicity (c)	III	0.7254	72.54%
Estrogen receptor binding	+	0.7146	71.46%
Androgen receptor binding	+	0.8320	83.20%
Thyroid receptor binding	+	0.5492	54.92%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.5219	52.19%
PPAR gamma	+	0.7539	75.39%
Honey bee toxicity	-	0.8371	83.71%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9373	93.73%

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	96.51%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.23%	91.11%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	92.78%	91.71%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	90.15%	89.67%
CHEMBL2581	P07339	Cathepsin D	86.57%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.92%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.52%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.87%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.71%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.37%	96.00%
CHEMBL4208	P20618	Proteasome component C5	82.74%	90.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.23%	94.62%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.63%	97.23%

Plants that contains it

• Alpinia galanga

Cross-Links

• PubChem: 11312618
• LOTUS: LTS0096567
• wikiData: Q105031917