CID 67415399

Details

• Internal ID: 4b0b10dc-e591-41f6-8577-25e46888a600
• Taxonomy: Phenylpropanoids and polyketides > Cinnamyl alcohols
• IUPAC Name: 3-(1-benzofuran-5-yl)prop-2-en-1-ol
• SMILES (Canonical): C1=CC2=C(C=CO2)C=C1C=CCO
• SMILES (Isomeric): C1=CC2=C(C=CO2)C=C1C=CCO
• InChI: InChI=1S/C11H10O2/c12-6-1-2-9-3-4-11-10(8-9)5-7-13-11/h1-5,7-8,12H,6H2
• InChI Key: MLIFQJVKGAVFJV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₂
• Molecular Weight: 174.20 g/mol
• Exact Mass: 174.068079557 g/mol
• Topological Polar Surface Area (TPSA): 33.40 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.44
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.9074	90.74%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Plasma membrane	0.5461	54.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9211	92.11%
OATP1B3 inhibitior	+	0.9551	95.51%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8722	87.22%
P-glycoprotein inhibitior	-	0.9800	98.00%
P-glycoprotein substrate	-	0.9781	97.81%
CYP3A4 substrate	-	0.6965	69.65%
CYP2C9 substrate	+	0.6108	61.08%
CYP2D6 substrate	-	0.7292	72.92%
CYP3A4 inhibition	-	0.9774	97.74%
CYP2C9 inhibition	-	0.8749	87.49%
CYP2C19 inhibition	+	0.6133	61.33%
CYP2D6 inhibition	-	0.9001	90.01%
CYP1A2 inhibition	+	0.8172	81.72%
CYP2C8 inhibition	-	0.7681	76.81%
CYP inhibitory promiscuity	-	0.5110	51.10%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7717	77.17%
Carcinogenicity (trinary)	Non-required	0.3669	36.69%
Eye corrosion	-	0.8500	85.00%
Eye irritation	+	0.9835	98.35%
Skin irritation	+	0.7138	71.38%
Skin corrosion	-	0.8507	85.07%
Ames mutagenesis	-	0.6154	61.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6143	61.43%
Micronuclear	-	0.6023	60.23%
Hepatotoxicity	+	0.5149	51.49%
skin sensitisation	+	0.6255	62.55%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6973	69.73%
Acute Oral Toxicity (c)	III	0.7411	74.11%
Estrogen receptor binding	+	0.6341	63.41%
Androgen receptor binding	+	0.7196	71.96%
Thyroid receptor binding	-	0.6335	63.35%
Glucocorticoid receptor binding	-	0.5936	59.36%
Aromatase binding	+	0.5667	56.67%
PPAR gamma	+	0.6987	69.87%
Honey bee toxicity	-	0.9282	92.82%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.3665	36.65%

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	97.06%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	93.13%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.70%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.19%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.34%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	81.64%	95.93%

Plants that contains it

• Zanthoxylum wutaiense

Cross-Links

• PubChem: 67415399
• LOTUS: LTS0039395
• wikiData: Q105166686