1,2-Bis(4-hydroxyphenyl)-1,2-propanediol

Details

• Internal ID: 8c00e10f-41d7-48c6-9e20-052df02a861b
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 1,2-bis(4-hydroxyphenyl)propane-1,2-diol
• SMILES (Canonical): CC(C1=CC=C(C=C1)O)(C(C2=CC=C(C=C2)O)O)O
• SMILES (Isomeric): CC(C1=CC=C(C=C1)O)(C(C2=CC=C(C=C2)O)O)O
• InChI: InChI=1S/C15H16O4/c1-15(19,11-4-8-13(17)9-5-11)14(18)10-2-6-12(16)7-3-10/h2-9,14,16-19H,1H3
• InChI Key: NTQHBBDWBRQLIA-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.04
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9723	97.23%
Caco-2	-	0.6226	62.26%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8441	84.41%
OATP2B1 inhibitior	-	0.8442	84.42%
OATP1B1 inhibitior	+	0.8449	84.49%
OATP1B3 inhibitior	+	0.9502	95.02%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6998	69.98%
P-glycoprotein inhibitior	-	0.9541	95.41%
P-glycoprotein substrate	-	0.8577	85.77%
CYP3A4 substrate	-	0.6652	66.52%
CYP2C9 substrate	-	0.7786	77.86%
CYP2D6 substrate	-	0.7085	70.85%
CYP3A4 inhibition	-	0.7445	74.45%
CYP2C9 inhibition	-	0.5991	59.91%
CYP2C19 inhibition	-	0.8790	87.90%
CYP2D6 inhibition	-	0.9525	95.25%
CYP1A2 inhibition	-	0.7401	74.01%
CYP2C8 inhibition	-	0.7373	73.73%
CYP inhibitory promiscuity	-	0.7630	76.30%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6230	62.30%
Carcinogenicity (trinary)	Non-required	0.4954	49.54%
Eye corrosion	-	0.9673	96.73%
Eye irritation	-	0.7202	72.02%
Skin irritation	-	0.7163	71.63%
Skin corrosion	-	0.8821	88.21%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6910	69.10%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.4733	47.33%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.4864	48.64%
Acute Oral Toxicity (c)	III	0.8889	88.89%
Estrogen receptor binding	+	0.6443	64.43%
Androgen receptor binding	+	0.7777	77.77%
Thyroid receptor binding	+	0.6346	63.46%
Glucocorticoid receptor binding	+	0.6454	64.54%
Aromatase binding	+	0.5732	57.32%
PPAR gamma	+	0.7671	76.71%
Honey bee toxicity	-	0.9199	91.99%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9346	93.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.52%	98.95%
CHEMBL242	Q92731	Estrogen receptor beta	92.78%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.11%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.97%	85.14%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.17%	97.23%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.38%	92.68%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.12%	93.65%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.86%	90.93%
CHEMBL3401	O75469	Pregnane X receptor	83.84%	94.73%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.30%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.37%	95.56%

Plants that contains it

• Pterocarpus marsupium

Cross-Links

• PubChem: 86029319
• LOTUS: LTS0093321
• wikiData: Q105185580