1,2-Bis(3-hydroxyphenyl)ethane

Details

• Internal ID: 06dda49b-a42b-4cb0-af0a-9fab07ddade1
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 3-[2-(3-hydroxyphenyl)ethyl]phenol
• SMILES (Canonical): C1=CC(=CC(=C1)O)CCC2=CC(=CC=C2)O
• SMILES (Isomeric): C1=CC(=CC(=C1)O)CCC2=CC(=CC=C2)O
• InChI: InChI=1S/C14H14O2/c15-13-5-1-3-11(9-13)7-8-12-4-2-6-14(16)10-12/h1-6,9-10,15-16H,7-8H2
• InChI Key: VCFHBYUCPLPFMM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₂
• Molecular Weight: 214.26 g/mol
• Exact Mass: 214.099379685 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 70709-67-0
• SCHEMBL723832
• CHEMBL1795379
• DTXSID10404035
• VCFHBYUCPLPFMM-UHFFFAOYSA-N
• AKOS024322605
• 3,3'-(ETHANE-1,2-DIYL)DIPHENOL

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9854	98.54%
Caco-2	+	0.8716	87.16%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8752	87.52%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.9331	93.31%
OATP1B3 inhibitior	+	0.8733	87.33%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6150	61.50%
P-glycoprotein inhibitior	-	0.9635	96.35%
P-glycoprotein substrate	-	0.8551	85.51%
CYP3A4 substrate	-	0.7140	71.40%
CYP2C9 substrate	-	0.8036	80.36%
CYP2D6 substrate	+	0.4561	45.61%
CYP3A4 inhibition	-	0.6629	66.29%
CYP2C9 inhibition	+	0.6859	68.59%
CYP2C19 inhibition	+	0.8310	83.10%
CYP2D6 inhibition	-	0.8793	87.93%
CYP1A2 inhibition	+	0.7550	75.50%
CYP2C8 inhibition	-	0.5868	58.68%
CYP inhibitory promiscuity	+	0.7615	76.15%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6611	66.11%
Carcinogenicity (trinary)	Non-required	0.5210	52.10%
Eye corrosion	-	0.8910	89.10%
Eye irritation	+	0.9932	99.32%
Skin irritation	+	0.4896	48.96%
Skin corrosion	-	0.8429	84.29%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6233	62.33%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5709	57.09%
skin sensitisation	+	0.7889	78.89%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.7620	76.20%
Acute Oral Toxicity (c)	III	0.7808	78.08%
Estrogen receptor binding	+	0.9098	90.98%
Androgen receptor binding	+	0.6801	68.01%
Thyroid receptor binding	-	0.5416	54.16%
Glucocorticoid receptor binding	-	0.5350	53.50%
Aromatase binding	+	0.8427	84.27%
PPAR gamma	+	0.8801	88.01%
Honey bee toxicity	-	0.9529	95.29%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8230	82.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.38%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.01%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.86%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.90%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.02%	96.09%
CHEMBL2535	P11166	Glucose transporter	83.08%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.95%	99.17%

Plants that contains it

• Senna garrettiana

Cross-Links

• PubChem: 4535180
• LOTUS: LTS0190240
• wikiData: Q82207992