Erythribyssin F

Details

• Internal ID: 9d4b7bed-2794-4dbd-aa03-c095b0277154
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-carboxylic acid
• InChI: InChI=1S/C25H26O6/c1-13(2)5-7-15-11-18(21(28)12-20(15)27)24-22(25(29)30)17-9-10-19(26)16(23(17)31-24)8-6-14(3)4/h5-6,9-12,26-28H,7-8H2,1-4H3,(H,29,30)
• InChI Key: JMORUTGUQMSNPM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₆O₆
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.17293854 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 5.93
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

• RefChem:137741
• 2-(2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl)-6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-carboxylic acid
• CHEMBL1095261

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	-	0.6470	64.70%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7263	72.63%
OATP2B1 inhibitior	+	0.5766	57.66%
OATP1B1 inhibitior	+	0.9096	90.96%
OATP1B3 inhibitior	+	0.8199	81.99%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9441	94.41%
P-glycoprotein inhibitior	+	0.7036	70.36%
P-glycoprotein substrate	-	0.6632	66.32%
CYP3A4 substrate	-	0.5494	54.94%
CYP2C9 substrate	-	0.8135	81.35%
CYP2D6 substrate	-	0.8733	87.33%
CYP3A4 inhibition	-	0.7232	72.32%
CYP2C9 inhibition	+	0.8593	85.93%
CYP2C19 inhibition	+	0.8266	82.66%
CYP2D6 inhibition	-	0.8301	83.01%
CYP1A2 inhibition	+	0.8286	82.86%
CYP2C8 inhibition	-	0.6544	65.44%
CYP inhibitory promiscuity	+	0.9399	93.99%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4707	47.07%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.5356	53.56%
Skin irritation	-	0.7279	72.79%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	+	0.5330	53.30%
Human Ether-a-go-go-Related Gene inhibition	+	0.6568	65.68%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.7330	73.30%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5270	52.70%
Acute Oral Toxicity (c)	III	0.5308	53.08%
Estrogen receptor binding	+	0.9508	95.08%
Androgen receptor binding	+	0.7973	79.73%
Thyroid receptor binding	+	0.6406	64.06%
Glucocorticoid receptor binding	+	0.8545	85.45%
Aromatase binding	+	0.6572	65.72%
PPAR gamma	+	0.9193	91.93%
Honey bee toxicity	-	0.9218	92.18%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	99.49%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.38%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.57%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.58%	89.00%
CHEMBL3194	P02766	Transthyretin	89.92%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.88%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.30%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.12%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.77%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.69%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.97%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.81%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.73%	94.45%
CHEMBL1811	P34995	Prostanoid EP1 receptor	83.36%	95.71%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.32%	94.42%

Plants that contains it

• Erythrina abyssinica

Cross-Links

• PubChem: 46210586
• NPASS: NPC120935