9-Hydroxy-1,3,8-trimethoxy-[1]benzofuro[3,2-c]chromen-6-one

Details

• Internal ID: 58c29b9e-4ec0-4a60-8083-888f817bb5a6
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Coumestans
• IUPAC Name: 9-hydroxy-1,3,8-trimethoxy-[1]benzofuro[3,2-c]chromen-6-one
• InChI: InChI=1S/C18H14O7/c1-21-8-4-13(23-3)16-14(5-8)25-18(20)15-9-6-12(22-2)10(19)7-11(9)24-17(15)16/h4-7,19H,1-3H3
• InChI Key: DMFBVIMJZZSCJE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄O₇
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.07395278 g/mol
• Topological Polar Surface Area (TPSA): 87.40 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.42
• 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	+	0.9713	97.13%
Caco-2	+	0.7191	71.91%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7252	72.52%
OATP2B1 inhibitior	-	0.5805	58.05%
OATP1B1 inhibitior	+	0.9363	93.63%
OATP1B3 inhibitior	+	0.8718	87.18%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7194	71.94%
P-glycoprotein inhibitior	+	0.6600	66.00%
P-glycoprotein substrate	-	0.8856	88.56%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8088	80.88%
CYP2D6 substrate	-	0.8314	83.14%
CYP3A4 inhibition	-	0.5836	58.36%
CYP2C9 inhibition	-	0.9077	90.77%
CYP2C19 inhibition	+	0.5954	59.54%
CYP2D6 inhibition	-	0.6786	67.86%
CYP1A2 inhibition	+	0.7793	77.93%
CYP2C8 inhibition	-	0.6504	65.04%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.4886	48.86%
Eye corrosion	-	0.9812	98.12%
Eye irritation	+	0.6393	63.93%
Skin irritation	-	0.7360	73.60%
Skin corrosion	-	0.9827	98.27%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8232	82.32%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.8708	87.08%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8251	82.51%
Acute Oral Toxicity (c)	II	0.7432	74.32%
Estrogen receptor binding	+	0.8603	86.03%
Androgen receptor binding	+	0.7691	76.91%
Thyroid receptor binding	+	0.6270	62.70%
Glucocorticoid receptor binding	+	0.8121	81.21%
Aromatase binding	+	0.7891	78.91%
PPAR gamma	+	0.8596	85.96%
Honey bee toxicity	-	0.8644	86.44%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5749	57.49%
Fish aquatic toxicity	+	0.9252	92.52%

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	98.59%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.56%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.05%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.97%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.44%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.38%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.98%	99.23%
CHEMBL2581	P07339	Cathepsin D	86.76%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.22%	86.33%
CHEMBL2535	P11166	Glucose transporter	85.61%	98.75%
CHEMBL3194	P02766	Transthyretin	85.39%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.99%	94.45%
CHEMBL1907	P15144	Aminopeptidase N	84.66%	93.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.99%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.90%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.23%	92.62%

Plants that contains it

• Mnium hornum

Cross-Links

• PubChem: 15895184
• LOTUS: LTS0257523
• wikiData: Q104985048