5-hydroxy-3-methyl-1H-benzo[f][2]benzofuran-4-one

Details

• Internal ID: 859a695d-dfdf-4d28-8edb-b238a2a67dfd
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 5-hydroxy-3-methyl-1H-benzo[f][2]benzofuran-4-one
• InChI: InChI=1S/C13H10O3/c1-7-11-9(6-16-7)5-8-3-2-4-10(14)12(8)13(11)15/h2-5,14H,6H2,1H3
• InChI Key: NHRHYZXVYHMZSM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀O₃
• Molecular Weight: 214.22 g/mol
• Exact Mass: 214.062994177 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.28
• 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	+	1.0000	100.00%
Caco-2	+	0.8027	80.27%
Blood Brain Barrier	+	0.5178	51.78%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7251	72.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9413	94.13%
OATP1B3 inhibitior	+	0.9747	97.47%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7611	76.11%
P-glycoprotein inhibitior	-	0.9414	94.14%
P-glycoprotein substrate	-	0.8856	88.56%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8540	85.40%
CYP3A4 inhibition	-	0.8040	80.40%
CYP2C9 inhibition	+	0.6888	68.88%
CYP2C19 inhibition	+	0.7405	74.05%
CYP2D6 inhibition	-	0.8166	81.66%
CYP1A2 inhibition	+	0.9720	97.20%
CYP2C8 inhibition	-	0.8830	88.30%
CYP inhibitory promiscuity	+	0.8756	87.56%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4893	48.93%
Eye corrosion	-	0.9633	96.33%
Eye irritation	+	0.8585	85.85%
Skin irritation	-	0.5750	57.50%
Skin corrosion	-	0.9450	94.50%
Ames mutagenesis	+	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8260	82.60%
Micronuclear	+	0.5081	50.81%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	-	0.5551	55.51%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.7223	72.23%
Acute Oral Toxicity (c)	III	0.4450	44.50%
Estrogen receptor binding	+	0.8629	86.29%
Androgen receptor binding	+	0.7278	72.78%
Thyroid receptor binding	-	0.5884	58.84%
Glucocorticoid receptor binding	+	0.5829	58.29%
Aromatase binding	+	0.6213	62.13%
PPAR gamma	+	0.5824	58.24%
Honey bee toxicity	-	0.9561	95.61%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9809	98.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.56%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.83%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.14%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.83%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.52%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	88.69%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.72%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.60%	93.40%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.12%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.05%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.64%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.10%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.66%	94.45%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.29%	93.65%

Plants that contains it

• Aloe ferox

Cross-Links

• PubChem: 136880465
• LOTUS: LTS0114294
• wikiData: Q105179557