9-Hydroxy-8-methylbenzo[f]chromen-3-one

Details

• Internal ID: 8f7edbf0-be33-4f82-beda-50243243a360
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 9-hydroxy-8-methylbenzo[f]chromen-3-one
• InChI: InChI=1S/C14H10O3/c1-8-6-9-2-4-13-10(3-5-14(16)17-13)11(9)7-12(8)15/h2-7,15H,1H3
• InChI Key: VERSQPOOHZJNLF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀O₃
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.062994177 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.96
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.9034	90.34%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7878	78.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8937	89.37%
OATP1B3 inhibitior	+	0.9839	98.39%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6274	62.74%
P-glycoprotein inhibitior	-	0.8947	89.47%
P-glycoprotein substrate	-	0.9111	91.11%
CYP3A4 substrate	-	0.6105	61.05%
CYP2C9 substrate	-	0.6642	66.42%
CYP2D6 substrate	-	0.8511	85.11%
CYP3A4 inhibition	-	0.9148	91.48%
CYP2C9 inhibition	-	0.5194	51.94%
CYP2C19 inhibition	-	0.9035	90.35%
CYP2D6 inhibition	-	0.9616	96.16%
CYP1A2 inhibition	+	0.7359	73.59%
CYP2C8 inhibition	-	0.7614	76.14%
CYP inhibitory promiscuity	-	0.8537	85.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.5516	55.16%
Eye corrosion	-	0.9762	97.62%
Eye irritation	+	0.7866	78.66%
Skin irritation	+	0.7306	73.06%
Skin corrosion	-	0.9790	97.90%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7516	75.16%
Micronuclear	+	0.8018	80.18%
Hepatotoxicity	-	0.5198	51.98%
skin sensitisation	-	0.8425	84.25%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7904	79.04%
Acute Oral Toxicity (c)	III	0.6183	61.83%
Estrogen receptor binding	+	0.8099	80.99%
Androgen receptor binding	+	0.8496	84.96%
Thyroid receptor binding	+	0.5342	53.42%
Glucocorticoid receptor binding	+	0.9035	90.35%
Aromatase binding	+	0.6546	65.46%
PPAR gamma	+	0.7640	76.40%
Honey bee toxicity	-	0.9658	96.58%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9476	94.76%

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	97.10%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.26%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.18%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	92.55%	91.49%
CHEMBL2581	P07339	Cathepsin D	91.63%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.51%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	90.48%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	89.67%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.76%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.99%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.20%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.19%	90.71%
CHEMBL1937	Q92769	Histone deacetylase 2	80.48%	94.75%

Plants that contains it

• Juncus acutus

Cross-Links

• PubChem: 10922204
• LOTUS: LTS0090076
• wikiData: Q105284808