2-(7-Hydroxy-6-methoxy-4-oxochromen-3-yl)-5-methoxycyclohexa-2,5-diene-1,4-dione

Details

• Internal ID: 140ab5fa-7ba8-442b-8da9-dc976e5041c6
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 2-(7-hydroxy-6-methoxy-4-oxochromen-3-yl)-5-methoxycyclohexa-2,5-diene-1,4-dione
• InChI: InChI=1S/C17H12O7/c1-22-15-4-9-14(6-13(15)20)24-7-10(17(9)21)8-3-12(19)16(23-2)5-11(8)18/h3-7,20H,1-2H3
• InChI Key: UMZLEOGEHSVQBG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₂O₇
• Molecular Weight: 328.27 g/mol
• Exact Mass: 328.05830272 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.57
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9887	98.87%
Caco-2	+	0.7826	78.26%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7655	76.55%
OATP2B1 inhibitior	-	0.7203	72.03%
OATP1B1 inhibitior	+	0.9443	94.43%
OATP1B3 inhibitior	+	0.9851	98.51%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6722	67.22%
P-glycoprotein inhibitior	-	0.4383	43.83%
P-glycoprotein substrate	-	0.7642	76.42%
CYP3A4 substrate	+	0.5662	56.62%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8260	82.60%
CYP3A4 inhibition	+	0.5628	56.28%
CYP2C9 inhibition	+	0.7245	72.45%
CYP2C19 inhibition	+	0.8921	89.21%
CYP2D6 inhibition	-	0.8693	86.93%
CYP1A2 inhibition	+	0.7329	73.29%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.8354	83.54%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5589	55.89%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.7082	70.82%
Skin irritation	-	0.6975	69.75%
Skin corrosion	-	0.9663	96.63%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7571	75.71%
Micronuclear	+	0.8759	87.59%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8526	85.26%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.5537	55.37%
Acute Oral Toxicity (c)	II	0.4607	46.07%
Estrogen receptor binding	+	0.8894	88.94%
Androgen receptor binding	+	0.7271	72.71%
Thyroid receptor binding	-	0.4907	49.07%
Glucocorticoid receptor binding	+	0.7007	70.07%
Aromatase binding	+	0.5627	56.27%
PPAR gamma	+	0.6125	61.25%
Honey bee toxicity	-	0.8173	81.73%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5949	59.49%
Fish aquatic toxicity	+	0.9769	97.69%

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	98.48%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.43%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.10%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.66%	94.00%
CHEMBL2581	P07339	Cathepsin D	91.61%	98.95%
CHEMBL2535	P11166	Glucose transporter	90.19%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.14%	86.33%
CHEMBL3194	P02766	Transthyretin	86.79%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.23%	99.17%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.45%	80.78%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.46%	89.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.91%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.19%	85.14%

Plants that contains it

• Platymiscium floribundum

Cross-Links

• PubChem: 101757825
• LOTUS: LTS0272226
• wikiData: Q105275845