1,7-Dihydroxy-3,9-dimethoxy-[1]benzofuro[3,2-c]chromen-6-one

Details

• Internal ID: d303d631-1421-4886-9cc0-2ff3d329975f
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Coumestans
• IUPAC Name: 1,7-dihydroxy-3,9-dimethoxy-[1]benzofuro[3,2-c]chromen-6-one
• InChI: InChI=1S/C17H12O7/c1-21-7-3-9(18)13-11(5-7)23-16-14-10(19)4-8(22-2)6-12(14)24-17(20)15(13)16/h3-6,18-19H,1-2H3
• InChI Key: ZQJUDGAHDVPJKX-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): 98.40 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.12
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9723	97.23%
Caco-2	+	0.5938	59.38%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7753	77.53%
OATP2B1 inhibitior	-	0.5685	56.85%
OATP1B1 inhibitior	+	0.9189	91.89%
OATP1B3 inhibitior	-	0.3097	30.97%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7759	77.59%
P-glycoprotein inhibitior	+	0.5810	58.10%
P-glycoprotein substrate	-	0.9504	95.04%
CYP3A4 substrate	-	0.5618	56.18%
CYP2C9 substrate	-	0.8088	80.88%
CYP2D6 substrate	-	0.8314	83.14%
CYP3A4 inhibition	+	0.6692	66.92%
CYP2C9 inhibition	+	0.6251	62.51%
CYP2C19 inhibition	+	0.6238	62.38%
CYP2D6 inhibition	+	0.8011	80.11%
CYP1A2 inhibition	+	0.7401	74.01%
CYP2C8 inhibition	-	0.8676	86.76%
CYP inhibitory promiscuity	+	0.6067	60.67%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Danger	0.3889	38.89%
Eye corrosion	-	0.9663	96.63%
Eye irritation	+	0.8228	82.28%
Skin irritation	-	0.7217	72.17%
Skin corrosion	-	0.9807	98.07%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7729	77.29%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.9104	91.04%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.5768	57.68%
Acute Oral Toxicity (c)	III	0.5775	57.75%
Estrogen receptor binding	+	0.8836	88.36%
Androgen receptor binding	+	0.7914	79.14%
Thyroid receptor binding	+	0.6545	65.45%
Glucocorticoid receptor binding	+	0.8963	89.63%
Aromatase binding	+	0.8314	83.14%
PPAR gamma	+	0.8884	88.84%
Honey bee toxicity	-	0.8736	87.36%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8695	86.95%

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	98.14%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.03%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.06%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.85%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.36%	99.15%
CHEMBL2581	P07339	Cathepsin D	87.95%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.90%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.99%	89.00%
CHEMBL3194	P02766	Transthyretin	85.91%	90.71%
CHEMBL4208	P20618	Proteasome component C5	85.36%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.01%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.56%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.12%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.47%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.67%	93.65%
CHEMBL2535	P11166	Glucose transporter	82.50%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11493609
• LOTUS: LTS0247538
• wikiData: Q105381502