CID 54736520

Details

• Internal ID: 54d949d4-c40a-440c-9f3d-7dcfc068eeb8
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-5-methyl-3H-chromen-4-one
• InChI: InChI=1S/C16H14O7/c1-8-2-9(17)4-13-15(8)12(19)7-16(21,23-13)6-11-3-10(18)5-14(20)22-11/h2-5,17-18,21H,6-7H2,1H3
• InChI Key: PCNFFWATXFRKOF-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₇
• Molecular Weight: 318.28 g/mol
• Exact Mass: 318.07395278 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.26
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8272	82.72%
Caco-2	+	0.6456	64.56%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7869	78.69%
OATP2B1 inhibitior	-	0.5748	57.48%
OATP1B1 inhibitior	+	0.9091	90.91%
OATP1B3 inhibitior	+	0.9652	96.52%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8855	88.55%
P-glycoprotein inhibitior	-	0.8885	88.85%
P-glycoprotein substrate	-	0.8501	85.01%
CYP3A4 substrate	+	0.5499	54.99%
CYP2C9 substrate	+	0.8398	83.98%
CYP2D6 substrate	-	0.8686	86.86%
CYP3A4 inhibition	-	0.7985	79.85%
CYP2C9 inhibition	-	0.5430	54.30%
CYP2C19 inhibition	-	0.9194	91.94%
CYP2D6 inhibition	-	0.9294	92.94%
CYP1A2 inhibition	-	0.8898	88.98%
CYP2C8 inhibition	-	0.6251	62.51%
CYP inhibitory promiscuity	-	0.9175	91.75%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.5176	51.76%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.5172	51.72%
Skin irritation	-	0.7070	70.70%
Skin corrosion	-	0.9282	92.82%
Ames mutagenesis	-	0.6937	69.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6366	63.66%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.5073	50.73%
skin sensitisation	-	0.8902	89.02%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.7985	79.85%
Acute Oral Toxicity (c)	II	0.3398	33.98%
Estrogen receptor binding	+	0.7482	74.82%
Androgen receptor binding	+	0.7135	71.35%
Thyroid receptor binding	-	0.6894	68.94%
Glucocorticoid receptor binding	+	0.6193	61.93%
Aromatase binding	+	0.7441	74.41%
PPAR gamma	+	0.6915	69.15%
Honey bee toxicity	-	0.8865	88.65%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.8474	84.74%

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	99.27%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.65%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.43%	94.45%
CHEMBL4208	P20618	Proteasome component C5	92.50%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.85%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.11%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.46%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.69%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.41%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	85.18%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.88%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54736520
• LOTUS: LTS0266737
• wikiData: Q77559552