1,3,7-Trihydroxy-2-methoxy-[1]benzofuro[2,3-b]chromen-11-one

Details

• Internal ID: 5ebeefe7-6fb8-456d-858c-8eb2065bb05e
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones
• IUPAC Name: 1,3,7-trihydroxy-2-methoxy-[1]benzofuro[2,3-b]chromen-11-one
• InChI: InChI=1S/C16H10O7/c1-21-15-8(18)5-9-11(13(15)20)12(19)10-6-3-2-4-7(17)14(6)23-16(10)22-9/h2-5,17-18,20H,1H3
• InChI Key: FJDLTTUNCDGIJS-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₀O₇
• Molecular Weight: 314.25 g/mol
• Exact Mass: 314.04265265 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.82
• H-Bond Acceptor: 7
• 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	+	0.9296	92.96%
Caco-2	+	0.6119	61.19%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6775	67.75%
OATP2B1 inhibitior	-	0.5522	55.22%
OATP1B1 inhibitior	+	0.9305	93.05%
OATP1B3 inhibitior	+	0.9226	92.26%
MATE1 inhibitior	+	0.5400	54.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9241	92.41%
P-glycoprotein inhibitior	-	0.6935	69.35%
P-glycoprotein substrate	-	0.7912	79.12%
CYP3A4 substrate	+	0.5641	56.41%
CYP2C9 substrate	-	0.6401	64.01%
CYP2D6 substrate	-	0.8296	82.96%
CYP3A4 inhibition	+	0.6970	69.70%
CYP2C9 inhibition	-	0.5362	53.62%
CYP2C19 inhibition	+	0.7385	73.85%
CYP2D6 inhibition	-	0.5245	52.45%
CYP1A2 inhibition	+	0.7859	78.59%
CYP2C8 inhibition	+	0.5638	56.38%
CYP inhibitory promiscuity	+	0.7480	74.80%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.3797	37.97%
Eye corrosion	-	0.9784	97.84%
Eye irritation	+	0.8124	81.24%
Skin irritation	-	0.6362	63.62%
Skin corrosion	-	0.9486	94.86%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6928	69.28%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8392	83.92%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.9102	91.02%
Acute Oral Toxicity (c)	III	0.6064	60.64%
Estrogen receptor binding	+	0.8600	86.00%
Androgen receptor binding	+	0.7201	72.01%
Thyroid receptor binding	+	0.6195	61.95%
Glucocorticoid receptor binding	+	0.8695	86.95%
Aromatase binding	+	0.7043	70.43%
PPAR gamma	+	0.8101	81.01%
Honey bee toxicity	-	0.8989	89.89%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8850	88.50%

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	99.04%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.64%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.77%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.96%	89.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.88%	93.99%
CHEMBL2581	P07339	Cathepsin D	91.09%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.92%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.78%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.18%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.98%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.96%	94.73%
CHEMBL2535	P11166	Glucose transporter	86.55%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.15%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.75%	99.17%
CHEMBL1937	Q92769	Histone deacetylase 2	80.87%	94.75%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	80.21%	98.11%

Plants that contains it

• Iris pseudacorus
• Ventilago vitiensis

Cross-Links

• PubChem: 14804073
• LOTUS: LTS0180166
• wikiData: Q105143295