2-[(E)-3-hydroxy-3-methylbut-1-enyl]benzene-1,4-diol

Details

• Internal ID: b3f7626c-0c2f-45a3-8214-433eeda7ddc6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones
• IUPAC Name: 2-[(E)-3-hydroxy-3-methylbut-1-enyl]benzene-1,4-diol
• SMILES (Canonical): CC(C)(C=CC1=C(C=CC(=C1)O)O)O
• SMILES (Isomeric): CC(C)(/C=C/C1=C(C=CC(=C1)O)O)O
• InChI: InChI=1S/C11H14O3/c1-11(2,14)6-5-8-7-9(12)3-4-10(8)13/h3-7,12-14H,1-2H3/b6-5+
• InChI Key: FPQNIOJCFXSRSC-AATRIKPKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.88
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• F-11334-B1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.7528	75.28%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.9054	90.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8734	87.34%
OATP1B3 inhibitior	+	0.9788	97.88%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8266	82.66%
P-glycoprotein inhibitior	-	0.9671	96.71%
P-glycoprotein substrate	-	0.9433	94.33%
CYP3A4 substrate	-	0.6325	63.25%
CYP2C9 substrate	+	0.6027	60.27%
CYP2D6 substrate	-	0.7560	75.60%
CYP3A4 inhibition	-	0.6314	63.14%
CYP2C9 inhibition	+	0.5838	58.38%
CYP2C19 inhibition	-	0.5917	59.17%
CYP2D6 inhibition	-	0.9045	90.45%
CYP1A2 inhibition	+	0.6136	61.36%
CYP2C8 inhibition	-	0.7035	70.35%
CYP inhibitory promiscuity	+	0.5679	56.79%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7082	70.82%
Carcinogenicity (trinary)	Non-required	0.6637	66.37%
Eye corrosion	+	0.6750	67.50%
Eye irritation	+	0.9700	97.00%
Skin irritation	+	0.7200	72.00%
Skin corrosion	+	0.8484	84.84%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7318	73.18%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.6428	64.28%
skin sensitisation	+	0.9008	90.08%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.4684	46.84%
Acute Oral Toxicity (c)	III	0.8697	86.97%
Estrogen receptor binding	+	0.7670	76.70%
Androgen receptor binding	-	0.5367	53.67%
Thyroid receptor binding	+	0.5353	53.53%
Glucocorticoid receptor binding	+	0.5389	53.89%
Aromatase binding	-	0.6532	65.32%
PPAR gamma	-	0.5331	53.31%
Honey bee toxicity	-	0.9392	93.92%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9720	97.20%

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	97.31%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	95.68%	98.35%
CHEMBL3401	O75469	Pregnane X receptor	89.44%	94.73%
CHEMBL2581	P07339	Cathepsin D	89.27%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.49%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.72%	90.93%
CHEMBL3194	P02766	Transthyretin	86.24%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.09%	86.33%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	83.23%	98.11%
CHEMBL4208	P20618	Proteasome component C5	80.06%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10726467
• LOTUS: LTS0266070
• wikiData: Q75053088