1,3-Dihydroxy-8,9-dimethoxy-[1]benzofuro[3,2-c]chromen-6-one

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	cfdf4753-8182-4c9e-a6e3-1c18546c50e9
Taxonomy	Phenylpropanoids and polyketides > Isoflavonoids > Coumestans
IUPAC Name	1,3-dihydroxy-8,9-dimethoxy-[1]benzofuro[3,2-c]chromen-6-one
SMILES (Canonical)	COC1=C(C=C2C(=C1)C3=C(O2)C4=C(C=C(C=C4OC3=O)O)O)OC
SMILES (Isomeric)	COC1=C(C=C2C(=C1)C3=C(O2)C4=C(C=C(C=C4OC3=O)O)O)OC
InChI	InChI=1S/C17H12O7/c1-21-11-5-8-10(6-12(11)22-2)23-16-14(8)17(20)24-13-4-7(18)3-9(19)15(13)16/h3-6,18-19H,1-2H3
InChI Key	FBPDUHIOILHCFT-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₇H₁₂O₇
Molecular Weight	328.27 g/mol
Exact Mass	328.05830272 g/mol
Topological Polar Surface Area (TPSA)	98.40 Å²
XlogP	2.70
Atomic LogP (AlogP)	3.12
H-Bond Acceptor	7
H-Bond Donor	2
Rotatable Bonds	2

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9098	90.98%
Caco-2	+	0.6266	62.66%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6780	67.80%
OATP2B1 inhibitior	-	0.5746	57.46%
OATP1B1 inhibitior	+	0.9030	90.30%
OATP1B3 inhibitior	-	0.2362	23.62%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8656	86.56%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.7145	71.45%
CYP3A4 substrate	+	0.5123	51.23%
CYP2C9 substrate	-	0.8088	80.88%
CYP2D6 substrate	-	0.8314	83.14%
CYP3A4 inhibition	+	0.6931	69.31%
CYP2C9 inhibition	-	0.6326	63.26%
CYP2C19 inhibition	+	0.7196	71.96%
CYP2D6 inhibition	+	0.5467	54.67%
CYP1A2 inhibition	+	0.6443	64.43%
CYP2C8 inhibition	+	0.4808	48.08%
CYP inhibitory promiscuity	+	0.7557	75.57%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.3933	39.33%
Eye corrosion	-	0.9810	98.10%
Eye irritation	+	0.6464	64.64%
Skin irritation	-	0.6978	69.78%
Skin corrosion	-	0.9556	95.56%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7817	78.17%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.8374	83.74%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7275	72.75%
Acute Oral Toxicity (c)	II	0.4561	45.61%
Estrogen receptor binding	+	0.8698	86.98%
Androgen receptor binding	+	0.7377	73.77%
Thyroid receptor binding	+	0.6559	65.59%
Glucocorticoid receptor binding	+	0.8659	86.59%
Aromatase binding	+	0.7810	78.10%
PPAR gamma	+	0.8494	84.94%
Honey bee toxicity	-	0.8486	84.86%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5449	54.49%
Fish aquatic toxicity	+	0.9063	90.63%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	97.94%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.22%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.33%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.17%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.21%	98.95%
CHEMBL3194	P02766	Transthyretin	90.83%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.77%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.74%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.44%	99.17%
CHEMBL2535	P11166	Glucose transporter	87.56%	98.75%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Aloe lateritia var. graminicola