CID 18458321

Details

• Internal ID: b208eb46-2143-4a08-8b45-67a030f37ad9
• Taxonomy: Lignans, neolignans and related compounds > Dibenzylbutane lignans
• IUPAC Name: 1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutan-1-one
• InChI: InChI=1S/C20H24O5/c1-12(9-14-5-7-16(21)18(10-14)24-3)13(2)20(23)15-6-8-17(22)19(11-15)25-4/h5-8,10-13,21-22H,9H2,1-4H3
• InChI Key: FPJCOLPRFZWPHM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₅
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.16237386 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.81
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9900	99.00%
Caco-2	+	0.8298	82.98%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8483	84.83%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.8940	89.40%
OATP1B3 inhibitior	+	0.8203	82.03%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5480	54.80%
P-glycoprotein inhibitior	+	0.5968	59.68%
P-glycoprotein substrate	-	0.7671	76.71%
CYP3A4 substrate	-	0.5819	58.19%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.7032	70.32%
CYP3A4 inhibition	-	0.8083	80.83%
CYP2C9 inhibition	-	0.6574	65.74%
CYP2C19 inhibition	+	0.6838	68.38%
CYP2D6 inhibition	-	0.5421	54.21%
CYP1A2 inhibition	+	0.7467	74.67%
CYP2C8 inhibition	+	0.7738	77.38%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7471	74.71%
Carcinogenicity (trinary)	Non-required	0.6787	67.87%
Eye corrosion	-	0.9695	96.95%
Eye irritation	-	0.8033	80.33%
Skin irritation	-	0.8098	80.98%
Skin corrosion	-	0.9718	97.18%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7998	79.98%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8727	87.27%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.8084	80.84%
Acute Oral Toxicity (c)	III	0.7416	74.16%
Estrogen receptor binding	+	0.8348	83.48%
Androgen receptor binding	+	0.5753	57.53%
Thyroid receptor binding	+	0.6796	67.96%
Glucocorticoid receptor binding	+	0.7871	78.71%
Aromatase binding	+	0.7215	72.15%
PPAR gamma	+	0.5846	58.46%
Honey bee toxicity	-	0.9427	94.27%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6349	63.49%
Fish aquatic toxicity	+	0.9919	99.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.51%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.17%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	94.28%	90.20%
CHEMBL2535	P11166	Glucose transporter	93.52%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.81%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.69%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.36%	100.00%
CHEMBL4208	P20618	Proteasome component C5	91.56%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.22%	86.33%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	89.21%	98.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.52%	90.24%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.50%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.41%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.44%	95.89%
CHEMBL3194	P02766	Transthyretin	80.91%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.67%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.28%	95.56%

Plants that contains it

• Cinnamomum philippinense

Cross-Links

• PubChem: 18458321
• LOTUS: LTS0029549
• wikiData: Q104999224