Erypoegin H

Details

• Internal ID: 607232dc-b640-42e8-b058-3660c614f207
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: 10-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
• SMILES (Canonical): CC(=CCC1=C(C=CC2=C1OC3=C2COC4=C3C=CC(=C4)O)O)C
• SMILES (Isomeric): CC(=CCC1=C(C=CC2=C1OC3=C2COC4=C3C=CC(=C4)O)O)C
• InChI: InChI=1S/C20H18O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,21-22H,5,10H2,1-2H3
• InChI Key: JIYPLIGVCANHTO-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₄
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.12050905 g/mol
• Topological Polar Surface Area (TPSA): 62.80 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.91
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 10-(3-Methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,9-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	+	0.7279	72.79%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8361	83.61%
OATP2B1 inhibitior	-	0.5713	57.13%
OATP1B1 inhibitior	+	0.9022	90.22%
OATP1B3 inhibitior	+	0.9644	96.44%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8994	89.94%
P-glycoprotein inhibitior	+	0.6176	61.76%
P-glycoprotein substrate	+	0.5661	56.61%
CYP3A4 substrate	+	0.5606	56.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4182	41.82%
CYP3A4 inhibition	-	0.5148	51.48%
CYP2C9 inhibition	+	0.8874	88.74%
CYP2C19 inhibition	+	0.8871	88.71%
CYP2D6 inhibition	-	0.6034	60.34%
CYP1A2 inhibition	+	0.9143	91.43%
CYP2C8 inhibition	+	0.4698	46.98%
CYP inhibitory promiscuity	+	0.9189	91.89%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6627	66.27%
Eye corrosion	-	0.9903	99.03%
Eye irritation	+	0.5314	53.14%
Skin irritation	-	0.7632	76.32%
Skin corrosion	-	0.9286	92.86%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5426	54.26%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.6203	62.03%
skin sensitisation	-	0.6698	66.98%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5734	57.34%
Acute Oral Toxicity (c)	III	0.5867	58.67%
Estrogen receptor binding	+	0.9373	93.73%
Androgen receptor binding	+	0.8981	89.81%
Thyroid receptor binding	+	0.7499	74.99%
Glucocorticoid receptor binding	+	0.8377	83.77%
Aromatase binding	+	0.7321	73.21%
PPAR gamma	+	0.9458	94.58%
Honey bee toxicity	-	0.8170	81.70%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5298	52.98%
Fish aquatic toxicity	+	0.9912	99.12%

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	99.75%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.14%	91.49%
CHEMBL242	Q92731	Estrogen receptor beta	96.09%	98.35%
CHEMBL2581	P07339	Cathepsin D	94.38%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.51%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.49%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.05%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.84%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.78%	94.73%
CHEMBL3038469	P24941	CDK2/Cyclin A	87.17%	91.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.35%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.08%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.22%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.85%	99.17%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.28%	93.40%
CHEMBL3438	Q05513	Protein kinase C zeta	80.81%	88.48%

Plants that contains it

• Erythrina poeppigiana

Cross-Links

• PubChem: 9973411
• LOTUS: LTS0152845
• wikiData: Q105129472