9-methoxy-6H-[1]benzofuro[3,2-c]chromene-3,4,10-triol

Details

• Internal ID: 551a3153-c6a2-4a70-8825-151d505a1b41
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: 9-methoxy-6H-[1]benzofuro[3,2-c]chromene-3,4,10-triol
• InChI: InChI=1S/C16H12O6/c1-20-11-5-3-7-9-6-21-15-8(2-4-10(17)12(15)18)14(9)22-16(7)13(11)19/h2-5,17-19H,6H2,1H3
• InChI Key: LVXFNHZELZMOCC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₆
• Molecular Weight: 300.26 g/mol
• Exact Mass: 300.06338810 g/mol
• Topological Polar Surface Area (TPSA): 92.30 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.12
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8754	87.54%
Caco-2	-	0.6167	61.67%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7549	75.49%
OATP2B1 inhibitior	+	0.5683	56.83%
OATP1B1 inhibitior	+	0.9411	94.11%
OATP1B3 inhibitior	+	0.9886	98.86%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7072	70.72%
P-glycoprotein inhibitior	-	0.8193	81.93%
P-glycoprotein substrate	+	0.5074	50.74%
CYP3A4 substrate	+	0.5399	53.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3618	36.18%
CYP3A4 inhibition	-	0.7025	70.25%
CYP2C9 inhibition	+	0.6205	62.05%
CYP2C19 inhibition	+	0.7817	78.17%
CYP2D6 inhibition	+	0.5581	55.81%
CYP1A2 inhibition	+	0.8650	86.50%
CYP2C8 inhibition	+	0.5639	56.39%
CYP inhibitory promiscuity	+	0.7299	72.99%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4283	42.83%
Eye corrosion	-	0.9880	98.80%
Eye irritation	+	0.8165	81.65%
Skin irritation	-	0.7307	73.07%
Skin corrosion	-	0.9447	94.47%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6047	60.47%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.6276	62.76%
skin sensitisation	-	0.8257	82.57%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.5748	57.48%
Acute Oral Toxicity (c)	III	0.7013	70.13%
Estrogen receptor binding	+	0.8043	80.43%
Androgen receptor binding	+	0.7224	72.24%
Thyroid receptor binding	+	0.6575	65.75%
Glucocorticoid receptor binding	+	0.8330	83.30%
Aromatase binding	+	0.6365	63.65%
PPAR gamma	+	0.8847	88.47%
Honey bee toxicity	-	0.8988	89.88%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6014	60.14%
Fish aquatic toxicity	+	0.7988	79.88%

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	99.12%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.92%	91.49%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	93.51%	98.21%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	91.72%	98.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.33%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.10%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.01%	89.00%
CHEMBL242	Q92731	Estrogen receptor beta	88.02%	98.35%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.78%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.04%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.02%	94.45%
CHEMBL2535	P11166	Glucose transporter	85.37%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	84.61%	90.20%
CHEMBL2581	P07339	Cathepsin D	84.56%	98.95%
CHEMBL3194	P02766	Transthyretin	84.24%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.09%	86.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.26%	85.30%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 50908262
• LOTUS: LTS0026918
• wikiData: Q105158116