Erysubin A

Details

• Internal ID: 66829150-4ef0-4d02-ad3b-c00cf7eb3969
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones
• IUPAC Name: 4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)furo[3,2-g]chromen-5-one
• InChI: InChI=1S/C20H16O6/c1-20(2,24)16-7-12-14(26-16)8-15-17(18(12)22)19(23)13(9-25-15)10-3-5-11(21)6-4-10/h3-9,21-22,24H,1-2H3
• InChI Key: FJWVISOPPWPZGU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₆
• Molecular Weight: 352.30 g/mol
• Exact Mass: 352.09468823 g/mol
• Topological Polar Surface Area (TPSA): 100.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.84
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• 221150-18-1
• 4-HYDROXY-6-(4-HYDROXYPHENYL)-2-(2-HYDROXYPROPAN-2-YL)FURO[3,2-G]CHROMEN-5-ONE
• HY-N3853
• AKOS032961901
• FS-9585
• CS-0024340

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9847	98.47%
Caco-2	+	0.6452	64.52%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8861	88.61%
OATP2B1 inhibitior	-	0.5603	56.03%
OATP1B1 inhibitior	+	0.9223	92.23%
OATP1B3 inhibitior	+	0.9232	92.32%
MATE1 inhibitior	-	0.5600	56.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.7248	72.48%
P-glycoprotein inhibitior	-	0.5767	57.67%
P-glycoprotein substrate	-	0.7800	78.00%
CYP3A4 substrate	+	0.5895	58.95%
CYP2C9 substrate	-	0.6117	61.17%
CYP2D6 substrate	-	0.8594	85.94%
CYP3A4 inhibition	+	0.5641	56.41%
CYP2C9 inhibition	+	0.8853	88.53%
CYP2C19 inhibition	+	0.7040	70.40%
CYP2D6 inhibition	-	0.7667	76.67%
CYP1A2 inhibition	+	0.5460	54.60%
CYP2C8 inhibition	+	0.6471	64.71%
CYP inhibitory promiscuity	+	0.6850	68.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4636	46.36%
Eye corrosion	-	0.9917	99.17%
Eye irritation	+	0.6696	66.96%
Skin irritation	-	0.6984	69.84%
Skin corrosion	-	0.9370	93.70%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5897	58.97%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.5429	54.29%
skin sensitisation	-	0.8274	82.74%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5330	53.30%
Acute Oral Toxicity (c)	III	0.6910	69.10%
Estrogen receptor binding	+	0.9173	91.73%
Androgen receptor binding	+	0.9258	92.58%
Thyroid receptor binding	+	0.8237	82.37%
Glucocorticoid receptor binding	+	0.9006	90.06%
Aromatase binding	+	0.8331	83.31%
PPAR gamma	+	0.9158	91.58%
Honey bee toxicity	-	0.8614	86.14%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9578	95.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.33%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.95%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.83%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.28%	94.00%
CHEMBL242	Q92731	Estrogen receptor beta	91.22%	98.35%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.45%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.97%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.47%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.89%	90.93%
CHEMBL3401	O75469	Pregnane X receptor	84.41%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.96%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.94%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.93%	99.23%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.72%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.14%	96.21%

Plants that contains it

• Erythrina suberosa

Cross-Links

• PubChem: 15838885
• LOTUS: LTS0055868
• wikiData: Q104996385