5,7-Dibenzyloxyflavanone

Details

• Internal ID: fb2789ac-4c54-46a7-9f68-2f9cdbb77d30
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones
• IUPAC Name: 2-phenyl-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one
• InChI: InChI=1S/C29H24O4/c30-25-18-26(23-14-8-3-9-15-23)33-28-17-24(31-19-21-10-4-1-5-11-21)16-27(29(25)28)32-20-22-12-6-2-7-13-22/h1-17,26H,18-20H2
• InChI Key: WNZLESZIOGCXMY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₂₄O₄
• Molecular Weight: 436.50 g/mol
• Exact Mass: 436.16745924 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 6.55
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	-	0.5798	57.98%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7950	79.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9513	95.13%
OATP1B3 inhibitior	+	0.9676	96.76%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9626	96.26%
P-glycoprotein inhibitior	+	0.9148	91.48%
P-glycoprotein substrate	-	0.9023	90.23%
CYP3A4 substrate	+	0.5303	53.03%
CYP2C9 substrate	-	0.8256	82.56%
CYP2D6 substrate	+	0.3744	37.44%
CYP3A4 inhibition	-	0.6842	68.42%
CYP2C9 inhibition	+	0.8885	88.85%
CYP2C19 inhibition	+	0.9681	96.81%
CYP2D6 inhibition	-	0.8552	85.52%
CYP1A2 inhibition	+	0.8496	84.96%
CYP2C8 inhibition	+	0.5551	55.51%
CYP inhibitory promiscuity	+	0.9173	91.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.4941	49.41%
Eye corrosion	-	0.9570	95.70%
Eye irritation	-	0.6631	66.31%
Skin irritation	-	0.7622	76.22%
Skin corrosion	-	0.9847	98.47%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8255	82.55%
Micronuclear	+	0.6759	67.59%
Hepatotoxicity	+	0.5055	50.55%
skin sensitisation	-	0.8542	85.42%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.5398	53.98%
Acute Oral Toxicity (c)	III	0.6589	65.89%
Estrogen receptor binding	+	0.8758	87.58%
Androgen receptor binding	+	0.7700	77.00%
Thyroid receptor binding	+	0.5289	52.89%
Glucocorticoid receptor binding	+	0.6687	66.87%
Aromatase binding	+	0.5393	53.93%
PPAR gamma	+	0.8159	81.59%
Honey bee toxicity	-	0.7317	73.17%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8384	83.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	94.87%	92.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.79%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.57%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.51%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.98%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.73%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.70%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.60%	97.09%
CHEMBL4208	P20618	Proteasome component C5	87.49%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.46%	94.00%
CHEMBL3891	P07384	Calpain 1	82.91%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.39%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.10%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.46%	94.45%
CHEMBL2535	P11166	Glucose transporter	81.36%	98.75%
CHEMBL240	Q12809	HERG	81.36%	89.76%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.31%	95.89%

Plants that contains it

• Helichrysum gymnocomum

Cross-Links

• PubChem: 74343954
• LOTUS: LTS0242437
• wikiData: Q105309381