2-(2-Hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-ynyl)-2,3-dihydro-1-benzofuran-5-ol

Details

• Internal ID: b4bfe26d-d2e9-4735-8883-8f5c72d3696d
• Taxonomy: Organoheterocyclic compounds > Coumarans
• IUPAC Name: 2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-ynyl)-2,3-dihydro-1-benzofuran-5-ol
• InChI: InChI=1S/C16H18O3/c1-10(2)5-6-11-8-14-12(7-13(11)17)9-15(19-14)16(3,4)18/h7-8,15,17-18H,1,9H2,2-4H3
• InChI Key: RWYONNJIOCBIMI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₃
• Molecular Weight: 258.31 g/mol
• Exact Mass: 258.125594432 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.39
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	-	0.8263	82.63%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6846	68.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9152	91.52%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8673	86.73%
P-glycoprotein inhibitior	-	0.9317	93.17%
P-glycoprotein substrate	-	0.8171	81.71%
CYP3A4 substrate	+	0.5259	52.59%
CYP2C9 substrate	+	0.6274	62.74%
CYP2D6 substrate	-	0.6850	68.50%
CYP3A4 inhibition	-	0.5408	54.08%
CYP2C9 inhibition	-	0.5318	53.18%
CYP2C19 inhibition	+	0.6469	64.69%
CYP2D6 inhibition	-	0.8089	80.89%
CYP1A2 inhibition	+	0.7146	71.46%
CYP2C8 inhibition	-	0.6376	63.76%
CYP inhibitory promiscuity	+	0.8828	88.28%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.4941	49.41%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.6725	67.25%
Skin irritation	-	0.6240	62.40%
Skin corrosion	-	0.7902	79.02%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5323	53.23%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.5657	56.57%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.5919	59.19%
Acute Oral Toxicity (c)	III	0.6115	61.15%
Estrogen receptor binding	-	0.4779	47.79%
Androgen receptor binding	-	0.6291	62.91%
Thyroid receptor binding	+	0.6425	64.25%
Glucocorticoid receptor binding	+	0.5601	56.01%
Aromatase binding	+	0.6808	68.08%
PPAR gamma	+	0.8135	81.35%
Honey bee toxicity	-	0.8289	82.89%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9871	98.71%

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	98.70%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.25%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	90.70%	91.49%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.63%	93.99%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.71%	93.40%
CHEMBL1977	P11473	Vitamin D receptor	86.32%	99.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.00%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.32%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.05%	98.95%
CHEMBL217	P14416	Dopamine D2 receptor	84.89%	95.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.82%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.17%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.68%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.77%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.52%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.13%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584706
• LOTUS: LTS0178704
• wikiData: Q77374384