2-Prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-ol

Details

• Internal ID: 136b4045-f332-4d98-8d8d-13c9c9edec2f
• Taxonomy: Organoheterocyclic compounds > Coumarans
• IUPAC Name: 2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-ol
• SMILES (Canonical): CC(=C)C1CC2=C(O1)C=C(C=C2)O
• SMILES (Isomeric): CC(=C)C1CC2=C(O1)C=C(C=C2)O
• InChI: InChI=1S/C11H12O2/c1-7(2)10-5-8-3-4-9(12)6-11(8)13-10/h3-4,6,10,12H,1,5H2,2H3
• InChI Key: NUDTXQJCDWVIJC-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₂
• Molecular Weight: 176.21 g/mol
• Exact Mass: 176.083729621 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.27
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.5548	55.48%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4233	42.33%
OATP2B1 inhibitior	-	0.8645	86.45%
OATP1B1 inhibitior	+	0.8807	88.07%
OATP1B3 inhibitior	+	0.9763	97.63%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8962	89.62%
P-glycoprotein inhibitior	-	0.9749	97.49%
P-glycoprotein substrate	-	0.7896	78.96%
CYP3A4 substrate	-	0.5809	58.09%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	+	0.5000	50.00%
CYP3A4 inhibition	-	0.8149	81.49%
CYP2C9 inhibition	-	0.7240	72.40%
CYP2C19 inhibition	+	0.6386	63.86%
CYP2D6 inhibition	-	0.9212	92.12%
CYP1A2 inhibition	+	0.8986	89.86%
CYP2C8 inhibition	-	0.8865	88.65%
CYP inhibitory promiscuity	+	0.6989	69.89%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8826	88.26%
Carcinogenicity (trinary)	Non-required	0.4391	43.91%
Eye corrosion	-	0.8830	88.30%
Eye irritation	+	0.8789	87.89%
Skin irritation	+	0.5286	52.86%
Skin corrosion	-	0.8899	88.99%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.5719	57.19%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	+	0.7379	73.79%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.5841	58.41%
Acute Oral Toxicity (c)	III	0.6523	65.23%
Estrogen receptor binding	-	0.9012	90.12%
Androgen receptor binding	-	0.7102	71.02%
Thyroid receptor binding	-	0.7135	71.35%
Glucocorticoid receptor binding	-	0.8906	89.06%
Aromatase binding	-	0.7121	71.21%
PPAR gamma	-	0.5926	59.26%
Honey bee toxicity	-	0.8803	88.03%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9152	91.52%

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	97.58%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.73%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.22%	96.09%
CHEMBL217	P14416	Dopamine D2 receptor	90.09%	95.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.54%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.84%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.58%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.46%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.69%	86.33%
CHEMBL2581	P07339	Cathepsin D	81.50%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	81.05%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.46%	99.17%
CHEMBL4208	P20618	Proteasome component C5	80.27%	90.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.11%	96.39%

Plants that contains it

• Newbouldia laevis

Cross-Links

• PubChem: 10877664
• LOTUS: LTS0201316
• wikiData: Q105185822