10-Ethenyl-8-hydroxy-9-methylbenzo[f]chromen-3-one

Details

• Internal ID: 0848bbd4-8360-4939-890d-ae842149c09f
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 10-ethenyl-8-hydroxy-9-methylbenzo[f]chromen-3-one
• InChI: InChI=1S/C16H12O3/c1-3-11-9(2)13(17)8-10-4-6-14-12(16(10)11)5-7-15(18)19-14/h3-8,17H,1H2,2H3
• InChI Key: RVJDVUXMXQZYLK-UHFFFAOYSA-N
• Popularity: 0 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: 3.90
• Atomic LogP (AlogP): 3.60
• H-Bond Acceptor: 3
• 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	+	0.9959	99.59%
Caco-2	+	0.8003	80.03%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6932	69.32%
OATP2B1 inhibitior	-	0.8649	86.49%
OATP1B1 inhibitior	+	0.8116	81.16%
OATP1B3 inhibitior	+	0.9832	98.32%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6539	65.39%
P-glycoprotein inhibitior	-	0.8372	83.72%
P-glycoprotein substrate	-	0.9061	90.61%
CYP3A4 substrate	-	0.5815	58.15%
CYP2C9 substrate	-	0.6330	63.30%
CYP2D6 substrate	-	0.8529	85.29%
CYP3A4 inhibition	-	0.6569	65.69%
CYP2C9 inhibition	+	0.5358	53.58%
CYP2C19 inhibition	-	0.6808	68.08%
CYP2D6 inhibition	-	0.9392	93.92%
CYP1A2 inhibition	+	0.5441	54.41%
CYP2C8 inhibition	+	0.4621	46.21%
CYP inhibitory promiscuity	-	0.7035	70.35%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.5239	52.39%
Eye corrosion	-	0.9744	97.44%
Eye irritation	-	0.5892	58.92%
Skin irritation	+	0.6283	62.83%
Skin corrosion	-	0.9516	95.16%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6854	68.54%
Micronuclear	+	0.8018	80.18%
Hepatotoxicity	-	0.5217	52.17%
skin sensitisation	-	0.6592	65.92%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8729	87.29%
Acute Oral Toxicity (c)	III	0.4744	47.44%
Estrogen receptor binding	+	0.8638	86.38%
Androgen receptor binding	+	0.8175	81.75%
Thyroid receptor binding	+	0.5774	57.74%
Glucocorticoid receptor binding	+	0.8114	81.14%
Aromatase binding	+	0.8450	84.50%
PPAR gamma	+	0.8709	87.09%
Honey bee toxicity	-	0.9164	91.64%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9907	99.07%

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	96.06%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.96%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	95.54%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.94%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	94.49%	83.57%
CHEMBL3401	O75469	Pregnane X receptor	93.62%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.75%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.18%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.47%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	90.37%	93.65%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.12%	94.45%
CHEMBL4530	P00488	Coagulation factor XIII	86.45%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.16%	90.71%

Plants that contains it

• Juncus acutus

Cross-Links

• PubChem: 11139611
• LOTUS: LTS0104757
• wikiData: Q105246071