10-Ethenyl-9-(hydroxymethyl)benzo[f]chromen-3-one

Details

• Internal ID: 60f6bca3-1725-44fe-957c-180efa9aedb8
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 10-ethenyl-9-(hydroxymethyl)benzo[f]chromen-3-one
• InChI: InChI=1S/C16H12O3/c1-2-12-11(9-17)4-3-10-5-7-14-13(16(10)12)6-8-15(18)19-14/h2-8,17H,1,9H2
• InChI Key: SWXQUDDKNYJBBV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₃
• Molecular Weight: 252.26 g/mol
• Exact Mass: 252.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.08
• H-Bond Acceptor: 3
• 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	+	0.9922	99.22%
Caco-2	+	0.7596	75.96%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7171	71.71%
OATP2B1 inhibitior	-	0.7283	72.83%
OATP1B1 inhibitior	+	0.8435	84.35%
OATP1B3 inhibitior	+	0.9513	95.13%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6699	66.99%
P-glycoprotein inhibitior	-	0.8489	84.89%
P-glycoprotein substrate	-	0.9240	92.40%
CYP3A4 substrate	-	0.6277	62.77%
CYP2C9 substrate	-	0.8267	82.67%
CYP2D6 substrate	-	0.8383	83.83%
CYP3A4 inhibition	-	0.7199	71.99%
CYP2C9 inhibition	-	0.5917	59.17%
CYP2C19 inhibition	+	0.5142	51.42%
CYP2D6 inhibition	-	0.8637	86.37%
CYP1A2 inhibition	-	0.6498	64.98%
CYP2C8 inhibition	-	0.6333	63.33%
CYP inhibitory promiscuity	-	0.5725	57.25%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9013	90.13%
Carcinogenicity (trinary)	Non-required	0.6779	67.79%
Eye corrosion	-	0.9760	97.60%
Eye irritation	+	0.5387	53.87%
Skin irritation	-	0.5176	51.76%
Skin corrosion	-	0.9595	95.95%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6637	66.37%
Micronuclear	+	0.6433	64.33%
Hepatotoxicity	+	0.5274	52.74%
skin sensitisation	-	0.5931	59.31%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.8171	81.71%
Acute Oral Toxicity (c)	II	0.5595	55.95%
Estrogen receptor binding	+	0.9004	90.04%
Androgen receptor binding	+	0.7034	70.34%
Thyroid receptor binding	+	0.6262	62.62%
Glucocorticoid receptor binding	+	0.9001	90.01%
Aromatase binding	+	0.9095	90.95%
PPAR gamma	+	0.9390	93.90%
Honey bee toxicity	-	0.8240	82.40%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9785	97.85%

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	97.16%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	94.19%	83.57%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.41%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.95%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.62%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.36%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.23%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.41%	89.00%
CHEMBL4530	P00488	Coagulation factor XIII	84.56%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.74%	94.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.27%	89.34%

Plants that contains it

• Juncus acutus

Cross-Links

• PubChem: 11075943
• LOTUS: LTS0037353
• wikiData: Q105262961