2-[(1S)-1-phenylprop-2-enyl]benzene-1,4-diol

Details

• Internal ID: ce6aa294-e33d-4d09-8ce5-3abfd08e24b5
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 2-[(1S)-1-phenylprop-2-enyl]benzene-1,4-diol
• InChI: InChI=1S/C15H14O2/c1-2-13(11-6-4-3-5-7-11)14-10-12(16)8-9-15(14)17/h2-10,13,16-17H,1H2/t13-/m0/s1
• InChI Key: YWLDSNVXQNBZKU-ZDUSSCGKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₂
• Molecular Weight: 226.27 g/mol
• Exact Mass: 226.099379685 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.42
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.6582	65.82%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7769	77.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9296	92.96%
OATP1B3 inhibitior	+	0.9161	91.61%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7906	79.06%
P-glycoprotein inhibitior	-	0.9167	91.67%
P-glycoprotein substrate	-	0.9594	95.94%
CYP3A4 substrate	-	0.6545	65.45%
CYP2C9 substrate	-	0.7411	74.11%
CYP2D6 substrate	+	0.3502	35.02%
CYP3A4 inhibition	-	0.7195	71.95%
CYP2C9 inhibition	+	0.7662	76.62%
CYP2C19 inhibition	+	0.9086	90.86%
CYP2D6 inhibition	-	0.8985	89.85%
CYP1A2 inhibition	+	0.8261	82.61%
CYP2C8 inhibition	-	0.8202	82.02%
CYP inhibitory promiscuity	+	0.8618	86.18%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6188	61.88%
Carcinogenicity (trinary)	Non-required	0.5971	59.71%
Eye corrosion	-	0.8747	87.47%
Eye irritation	+	0.9444	94.44%
Skin irritation	+	0.6010	60.10%
Skin corrosion	-	0.7839	78.39%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6852	68.52%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.9757	97.57%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	-	0.6961	69.61%
Acute Oral Toxicity (c)	III	0.6628	66.28%
Estrogen receptor binding	+	0.8761	87.61%
Androgen receptor binding	+	0.6636	66.36%
Thyroid receptor binding	+	0.6347	63.47%
Glucocorticoid receptor binding	+	0.7495	74.95%
Aromatase binding	+	0.8616	86.16%
PPAR gamma	+	0.9193	91.93%
Honey bee toxicity	-	0.6596	65.96%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9928	99.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.26%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	96.76%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.20%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.29%	99.15%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.65%	94.08%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.20%	97.23%
CHEMBL242	Q92731	Estrogen receptor beta	85.55%	98.35%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.51%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.14%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	82.34%	91.49%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.60%	93.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.53%	99.17%

Plants that contains it

• Dalbergia sissoo

Cross-Links

• PubChem: 24769835
• NPASS: NPC12221
• ChEMBL: CHEMBL403074
• LOTUS: LTS0198255
• wikiData: Q105366882