Erybacin B

Details

• Internal ID: 2bd40a1b-f972-43d8-8824-07992613f094
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 2-(2,4-dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)ethanone
• InChI: InChI=1S/C19H18O5/c1-19(2)8-7-14-17(24-19)6-5-13(18(14)23)16(22)9-11-3-4-12(20)10-15(11)21/h3-8,10,20-21,23H,9H2,1-2H3
• InChI Key: LXCMYLCNDJHAFX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₅
• Molecular Weight: 326.30 g/mol
• Exact Mass: 326.11542367 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.41
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9584	95.84%
Caco-2	+	0.7100	71.00%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7585	75.85%
OATP2B1 inhibitior	+	0.5628	56.28%
OATP1B1 inhibitior	+	0.8779	87.79%
OATP1B3 inhibitior	+	0.9727	97.27%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6184	61.84%
P-glycoprotein inhibitior	-	0.8435	84.35%
P-glycoprotein substrate	-	0.6849	68.49%
CYP3A4 substrate	+	0.5377	53.77%
CYP2C9 substrate	-	0.7981	79.81%
CYP2D6 substrate	-	0.8063	80.63%
CYP3A4 inhibition	+	0.5976	59.76%
CYP2C9 inhibition	+	0.6560	65.60%
CYP2C19 inhibition	+	0.6632	66.32%
CYP2D6 inhibition	-	0.7602	76.02%
CYP1A2 inhibition	+	0.7973	79.73%
CYP2C8 inhibition	+	0.5995	59.95%
CYP inhibitory promiscuity	+	0.7027	70.27%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6223	62.23%
Eye corrosion	-	0.9906	99.06%
Eye irritation	+	0.6135	61.35%
Skin irritation	-	0.7397	73.97%
Skin corrosion	-	0.8575	85.75%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7000	70.00%
Micronuclear	+	0.5959	59.59%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.7119	71.19%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6619	66.19%
Acute Oral Toxicity (c)	III	0.4406	44.06%
Estrogen receptor binding	+	0.9314	93.14%
Androgen receptor binding	+	0.7267	72.67%
Thyroid receptor binding	+	0.7402	74.02%
Glucocorticoid receptor binding	+	0.8580	85.80%
Aromatase binding	+	0.7805	78.05%
PPAR gamma	+	0.8974	89.74%
Honey bee toxicity	-	0.9201	92.01%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9613	96.13%

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	99.45%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.57%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.06%	96.09%
CHEMBL4208	P20618	Proteasome component C5	93.13%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.61%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.20%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.42%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.62%	89.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.23%	93.10%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.87%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.30%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.00%	94.00%

Plants that contains it

• Erythrina herbacea

Cross-Links

• PubChem: 46913127
• LOTUS: LTS0112905
• wikiData: Q105158777