7-Hydroxy-2-methoxy-5-(2-oxopropyl)chromen-4-one

Details

• Internal ID: f023d585-f385-4776-8344-1a6c3e711ab5
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones > 2-methoxychromones
• IUPAC Name: 7-hydroxy-2-methoxy-5-(2-oxopropyl)chromen-4-one
• SMILES (Canonical): CC(=O)CC1=C2C(=CC(=C1)O)OC(=CC2=O)OC
• SMILES (Isomeric): CC(=O)CC1=C2C(=CC(=C1)O)OC(=CC2=O)OC
• InChI: InChI=1S/C13H12O5/c1-7(14)3-8-4-9(15)5-11-13(8)10(16)6-12(17-2)18-11/h4-6,15H,3H2,1-2H3
• InChI Key: BGZULOFFFNMOQX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₅
• Molecular Weight: 248.23 g/mol
• Exact Mass: 248.06847348 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.64
• H-Bond Acceptor: 5
• 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	+	0.9169	91.69%
Caco-2	+	0.7364	73.64%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6683	66.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8962	89.62%
OATP1B3 inhibitior	+	0.9564	95.64%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8801	88.01%
P-glycoprotein inhibitior	-	0.8449	84.49%
P-glycoprotein substrate	-	0.8693	86.93%
CYP3A4 substrate	-	0.5108	51.08%
CYP2C9 substrate	+	0.5795	57.95%
CYP2D6 substrate	-	0.7994	79.94%
CYP3A4 inhibition	-	0.7353	73.53%
CYP2C9 inhibition	-	0.5860	58.60%
CYP2C19 inhibition	-	0.8245	82.45%
CYP2D6 inhibition	-	0.8045	80.45%
CYP1A2 inhibition	-	0.6100	61.00%
CYP2C8 inhibition	-	0.6583	65.83%
CYP inhibitory promiscuity	-	0.7887	78.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.5840	58.40%
Eye corrosion	-	0.9675	96.75%
Eye irritation	-	0.5612	56.12%
Skin irritation	-	0.8229	82.29%
Skin corrosion	-	0.9701	97.01%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5153	51.53%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.9436	94.36%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5460	54.60%
Acute Oral Toxicity (c)	III	0.4078	40.78%
Estrogen receptor binding	+	0.5367	53.67%
Androgen receptor binding	+	0.6915	69.15%
Thyroid receptor binding	-	0.7197	71.97%
Glucocorticoid receptor binding	+	0.7034	70.34%
Aromatase binding	+	0.5776	57.76%
PPAR gamma	+	0.5674	56.74%
Honey bee toxicity	-	0.8291	82.91%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9060	90.60%

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	99.13%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.89%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.02%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.93%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.89%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.73%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.16%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.29%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.13%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.21%	89.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.88%	94.42%
CHEMBL2535	P11166	Glucose transporter	83.58%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.55%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.54%	90.71%

Plants that contains it

• Senna siamea

Cross-Links

• PubChem: 163026780
• LOTUS: LTS0101814
• wikiData: Q104935822