Hedysarimcoumestan A

Details

• Internal ID: 6dfc851c-a2a0-472a-8620-969aa0bf2629
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Coumestans
• IUPAC Name: 1-hydroxy-3,9-dimethoxy-[1]benzofuro[3,2-c]chromen-6-one
• SMILES (Canonical): COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4OC3=O)OC)O
• SMILES (Isomeric): COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4OC3=O)OC)O
• InChI: InChI=1S/C17H12O6/c1-20-8-3-4-10-12(6-8)22-16-14(10)17(19)23-13-7-9(21-2)5-11(18)15(13)16/h3-7,18H,1-2H3
• InChI Key: IXQMHXKCOVVPQC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₂O₆
• Molecular Weight: 312.27 g/mol
• Exact Mass: 312.06338810 g/mol
• Topological Polar Surface Area (TPSA): 78.10 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.42
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9832	98.32%
Caco-2	+	0.7640	76.40%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7212	72.12%
OATP2B1 inhibitior	-	0.5827	58.27%
OATP1B1 inhibitior	+	0.9381	93.81%
OATP1B3 inhibitior	-	0.2820	28.20%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6916	69.16%
P-glycoprotein inhibitior	+	0.6695	66.95%
P-glycoprotein substrate	-	0.8784	87.84%
CYP3A4 substrate	-	0.5182	51.82%
CYP2C9 substrate	-	0.8088	80.88%
CYP2D6 substrate	-	0.8314	83.14%
CYP3A4 inhibition	+	0.7354	73.54%
CYP2C9 inhibition	+	0.5336	53.36%
CYP2C19 inhibition	+	0.6590	65.90%
CYP2D6 inhibition	+	0.8130	81.30%
CYP1A2 inhibition	+	0.8505	85.05%
CYP2C8 inhibition	-	0.6164	61.64%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Danger	0.3857	38.57%
Eye corrosion	-	0.9525	95.25%
Eye irritation	+	0.6542	65.42%
Skin irritation	-	0.6819	68.19%
Skin corrosion	-	0.9841	98.41%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7845	78.45%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	-	0.7560	75.60%
skin sensitisation	-	0.8978	89.78%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7180	71.80%
Acute Oral Toxicity (c)	III	0.4846	48.46%
Estrogen receptor binding	+	0.9023	90.23%
Androgen receptor binding	+	0.9035	90.35%
Thyroid receptor binding	+	0.7123	71.23%
Glucocorticoid receptor binding	+	0.8996	89.96%
Aromatase binding	+	0.8395	83.95%
PPAR gamma	+	0.8666	86.66%
Honey bee toxicity	-	0.8962	89.62%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8627	86.27%

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	99.24%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.98%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	95.53%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.65%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.80%	94.00%
CHEMBL2581	P07339	Cathepsin D	90.28%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.96%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.95%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.92%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.56%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.55%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.76%	99.17%
CHEMBL4208	P20618	Proteasome component C5	84.94%	90.00%
CHEMBL1907	P15144	Aminopeptidase N	84.63%	93.31%
CHEMBL2535	P11166	Glucose transporter	84.58%	98.75%
CHEMBL3194	P02766	Transthyretin	83.51%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11493335
• LOTUS: LTS0266343
• wikiData: Q105122418