2,3-Bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanal

Details

• Internal ID: e6d309ed-75b8-4ea7-b5ab-d8e50fbf6380
• Taxonomy: Lignans, neolignans and related compounds > Dibenzylbutane lignans
• IUPAC Name: 2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanal
• InChI: InChI=1S/C20H20O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-9,15-16,22H,5-6,10-12H2
• InChI Key: XSFUERJLALKATQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₆
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.12598835 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9679	96.79%
Caco-2	-	0.5662	56.62%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7830	78.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9109	91.09%
OATP1B3 inhibitior	+	0.9432	94.32%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9101	91.01%
P-glycoprotein inhibitior	+	0.6238	62.38%
P-glycoprotein substrate	-	0.9119	91.19%
CYP3A4 substrate	-	0.6308	63.08%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.7257	72.57%
CYP3A4 inhibition	+	0.5654	56.54%
CYP2C9 inhibition	+	0.5821	58.21%
CYP2C19 inhibition	+	0.6133	61.33%
CYP2D6 inhibition	-	0.7040	70.40%
CYP1A2 inhibition	+	0.7900	79.00%
CYP2C8 inhibition	-	0.8958	89.58%
CYP inhibitory promiscuity	+	0.6071	60.71%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.4680	46.80%
Eye corrosion	-	0.9797	97.97%
Eye irritation	-	0.7919	79.19%
Skin irritation	-	0.6192	61.92%
Skin corrosion	-	0.8940	89.40%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7414	74.14%
Micronuclear	+	0.5159	51.59%
Hepatotoxicity	-	0.5071	50.71%
skin sensitisation	-	0.7306	73.06%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6886	68.86%
Acute Oral Toxicity (c)	III	0.6635	66.35%
Estrogen receptor binding	+	0.8703	87.03%
Androgen receptor binding	+	0.7146	71.46%
Thyroid receptor binding	+	0.5224	52.24%
Glucocorticoid receptor binding	-	0.5420	54.20%
Aromatase binding	-	0.5240	52.40%
PPAR gamma	+	0.7044	70.44%
Honey bee toxicity	-	0.8408	84.08%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9599	95.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.56%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.14%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.82%	96.77%
CHEMBL2581	P07339	Cathepsin D	93.74%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	93.66%	90.24%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.30%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.67%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.56%	92.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.32%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.92%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.82%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.75%	86.33%
CHEMBL4208	P20618	Proteasome component C5	83.41%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.15%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 12304213
• LOTUS: LTS0255505
• wikiData: Q105341013