Erythribyssin N

Details

• Internal ID: 261dc516-1c36-4975-841a-4f41f5d12810
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Coumestans
• IUPAC Name: 3-hydroxy-9-methoxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
• InChI: InChI=1S/C21H18O5/c1-11(2)4-6-13-16(24-3)9-8-15-18-20(26-19(13)15)14-7-5-12(22)10-17(14)25-21(18)23/h4-5,7-10,22H,6H2,1-3H3
• InChI Key: IPNXSQTYICCBKP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₈O₅
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.11542367 g/mol
• Topological Polar Surface Area (TPSA): 68.90 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.92
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• RefChem:137743
• 3-hydroxy-9-methoxy-10-(3-methylbut-2-enyl)-(1)benzofuro(3,2-c)chromen-6-one
• CHEMBL1098278

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	+	0.7419	74.19%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7578	75.78%
OATP2B1 inhibitior	-	0.5745	57.45%
OATP1B1 inhibitior	+	0.8636	86.36%
OATP1B3 inhibitior	+	0.8196	81.96%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6633	66.33%
P-glycoprotein inhibitior	+	0.7181	71.81%
P-glycoprotein substrate	+	0.5121	51.21%
CYP3A4 substrate	+	0.5470	54.70%
CYP2C9 substrate	-	0.5872	58.72%
CYP2D6 substrate	-	0.8213	82.13%
CYP3A4 inhibition	-	0.5341	53.41%
CYP2C9 inhibition	+	0.7445	74.45%
CYP2C19 inhibition	+	0.8735	87.35%
CYP2D6 inhibition	-	0.6756	67.56%
CYP1A2 inhibition	+	0.7412	74.12%
CYP2C8 inhibition	+	0.5885	58.85%
CYP inhibitory promiscuity	+	0.8592	85.92%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.5472	54.72%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.7581	75.81%
Skin irritation	-	0.7480	74.80%
Skin corrosion	-	0.9640	96.40%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6053	60.53%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.7577	75.77%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6787	67.87%
Acute Oral Toxicity (c)	III	0.4295	42.95%
Estrogen receptor binding	+	0.9332	93.32%
Androgen receptor binding	+	0.8939	89.39%
Thyroid receptor binding	+	0.5394	53.94%
Glucocorticoid receptor binding	+	0.8494	84.94%
Aromatase binding	+	0.6806	68.06%
PPAR gamma	+	0.9086	90.86%
Honey bee toxicity	-	0.7820	78.20%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9942	99.42%

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	98.17%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.68%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.05%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.97%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	93.35%	83.57%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.75%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.46%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.47%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.44%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	89.41%	91.49%
CHEMBL1255126	O15151	Protein Mdm4	89.04%	90.20%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.90%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	88.36%	94.73%
CHEMBL3194	P02766	Transthyretin	87.45%	90.71%
CHEMBL2535	P11166	Glucose transporter	85.39%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.15%	96.00%

Plants that contains it

• Erythrina abyssinica

Cross-Links

• PubChem: 46210318
• NPASS: NPC294660