4-(2-Methylbut-3-en-2-yl)benzene-1,3-diol

Details

• Internal ID: 248ca4a8-42df-4b32-80b8-347f5e6fa1c4
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: 4-(2-methylbut-3-en-2-yl)benzene-1,3-diol
• InChI: InChI=1S/C11H14O2/c1-4-11(2,3)9-6-5-8(12)7-10(9)13/h4-7,12-13H,1H2,2-3H3
• InChI Key: NOZKCJWTDAQIKC-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₂
• Molecular Weight: 178.23 g/mol
• Exact Mass: 178.099379685 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.56
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9904	99.04%
Caco-2	+	0.9191	91.91%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7757	77.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8967	89.67%
OATP1B3 inhibitior	+	0.9764	97.64%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9088	90.88%
BSEP inhibitior	-	0.9007	90.07%
P-glycoprotein inhibitior	-	0.9685	96.85%
P-glycoprotein substrate	-	0.9406	94.06%
CYP3A4 substrate	-	0.6514	65.14%
CYP2C9 substrate	-	0.7613	76.13%
CYP2D6 substrate	-	0.7054	70.54%
CYP3A4 inhibition	-	0.5260	52.60%
CYP2C9 inhibition	+	0.5812	58.12%
CYP2C19 inhibition	+	0.5090	50.90%
CYP2D6 inhibition	-	0.8990	89.90%
CYP1A2 inhibition	+	0.7799	77.99%
CYP2C8 inhibition	-	0.6080	60.80%
CYP inhibitory promiscuity	+	0.5996	59.96%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7339	73.39%
Carcinogenicity (trinary)	Non-required	0.7638	76.38%
Eye corrosion	+	0.7606	76.06%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.6284	62.84%
Skin corrosion	+	0.9676	96.76%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6531	65.31%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.6678	66.78%
skin sensitisation	+	0.9463	94.63%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.6698	66.98%
Acute Oral Toxicity (c)	III	0.8097	80.97%
Estrogen receptor binding	+	0.6706	67.06%
Androgen receptor binding	-	0.5161	51.61%
Thyroid receptor binding	-	0.6464	64.64%
Glucocorticoid receptor binding	-	0.6549	65.49%
Aromatase binding	-	0.7952	79.52%
PPAR gamma	-	0.7353	73.53%
Honey bee toxicity	-	0.9309	93.09%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9697	96.97%

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	95.08%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.73%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.38%	94.73%
CHEMBL242	Q92731	Estrogen receptor beta	88.78%	98.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.77%	95.56%
CHEMBL1929	P47989	Xanthine dehydrogenase	86.92%	96.12%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.48%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	85.32%	91.49%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.50%	90.93%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.03%	93.40%
CHEMBL4208	P20618	Proteasome component C5	81.74%	90.00%
CHEMBL3194	P02766	Transthyretin	81.30%	90.71%

Plants that contains it

• Maackia tenuifolia

Cross-Links

• PubChem: 13898120
• LOTUS: LTS0137027
• wikiData: Q105182913