Dalberatin E

Details

• Internal ID: b2016bb6-b39f-439b-b0cb-aa00e3f850db
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Cinnamylphenols
• IUPAC Name: 4-[(E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enyl]-3-methoxybenzene-1,2-diol
• InChI: InChI=1S/C17H18O5/c1-21-16-11(7-4-8-14(16)19)5-3-6-12-9-10-13(18)15(20)17(12)22-2/h3-5,7-10,18-20H,6H2,1-2H3/b5-3+
• InChI Key: IRNONXCWJSLSGV-HWKANZROSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₅
• Molecular Weight: 302.32 g/mol
• Exact Mass: 302.11542367 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.08
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• CHEMBL463112

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9257	92.57%
Caco-2	+	0.7705	77.05%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7500	75.00%
OATP2B1 inhibitior	-	0.8471	84.71%
OATP1B1 inhibitior	+	0.8355	83.55%
OATP1B3 inhibitior	+	0.9697	96.97%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7219	72.19%
P-glycoprotein inhibitior	-	0.7605	76.05%
P-glycoprotein substrate	-	0.8789	87.89%
CYP3A4 substrate	-	0.5605	56.05%
CYP2C9 substrate	+	0.5905	59.05%
CYP2D6 substrate	+	0.3619	36.19%
CYP3A4 inhibition	-	0.6956	69.56%
CYP2C9 inhibition	+	0.5059	50.59%
CYP2C19 inhibition	+	0.7064	70.64%
CYP2D6 inhibition	-	0.6304	63.04%
CYP1A2 inhibition	+	0.8331	83.31%
CYP2C8 inhibition	+	0.5074	50.74%
CYP inhibitory promiscuity	+	0.8123	81.23%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7594	75.94%
Carcinogenicity (trinary)	Non-required	0.6023	60.23%
Eye corrosion	-	0.9796	97.96%
Eye irritation	-	0.4831	48.31%
Skin irritation	-	0.7342	73.42%
Skin corrosion	-	0.8523	85.23%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6547	65.47%
Micronuclear	+	0.6059	60.59%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.5980	59.80%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5641	56.41%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.7986	79.86%
Acute Oral Toxicity (c)	III	0.7536	75.36%
Estrogen receptor binding	+	0.8470	84.70%
Androgen receptor binding	-	0.5286	52.86%
Thyroid receptor binding	+	0.6974	69.74%
Glucocorticoid receptor binding	+	0.7819	78.19%
Aromatase binding	+	0.7636	76.36%
PPAR gamma	+	0.6788	67.88%
Honey bee toxicity	-	0.9305	93.05%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9839	98.39%

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	99.14%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.55%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.03%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.23%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.89%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.69%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.04%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.32%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	86.79%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.81%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.15%	94.45%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	82.84%	98.11%
CHEMBL3959	P16083	Quinone reductase 2	81.79%	89.49%

Plants that contains it

• Dalbergia nigrescens

Cross-Links

• PubChem: 9972143
• LOTUS: LTS0273801
• wikiData: Q105118979