Hypophaol

Details

• Internal ID: 833d0ed4-6513-44ff-a9cc-5c46f353a789
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids
• IUPAC Name: (2S)-1-(3,4-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)propan-2-ol
• InChI: InChI=1S/C20H26O6/c1-22-15-11-18(24-3)16(19(12-15)25-4)10-14(21)8-13-6-7-17(23-2)20(9-13)26-5/h6-7,9,11-12,14,21H,8,10H2,1-5H3/t14-/m0/s1
• InChI Key: UYGPHIAWXUWOFJ-AWEZNQCLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₆
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.17293854 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

• CHEMBL1098857
• (2S)-1-(3,4-Dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)propan-2-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9869	98.69%
Caco-2	+	0.9272	92.72%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7972	79.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8767	87.67%
OATP1B3 inhibitior	+	0.9101	91.01%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6375	63.75%
P-glycoprotein inhibitior	+	0.6535	65.35%
P-glycoprotein substrate	-	0.7636	76.36%
CYP3A4 substrate	-	0.5693	56.93%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	+	0.5339	53.39%
CYP3A4 inhibition	-	0.8430	84.30%
CYP2C9 inhibition	-	0.9563	95.63%
CYP2C19 inhibition	+	0.6209	62.09%
CYP2D6 inhibition	-	0.8118	81.18%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.5800	58.00%
CYP inhibitory promiscuity	-	0.5370	53.70%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8008	80.08%
Carcinogenicity (trinary)	Non-required	0.6526	65.26%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.8059	80.59%
Skin irritation	-	0.8037	80.37%
Skin corrosion	-	0.9771	97.71%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8201	82.01%
Micronuclear	-	0.5390	53.90%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.7787	77.87%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.8367	83.67%
Acute Oral Toxicity (c)	III	0.6982	69.82%
Estrogen receptor binding	+	0.7716	77.16%
Androgen receptor binding	-	0.5713	57.13%
Thyroid receptor binding	+	0.7144	71.44%
Glucocorticoid receptor binding	+	0.6033	60.33%
Aromatase binding	-	0.6452	64.52%
PPAR gamma	+	0.5228	52.28%
Honey bee toxicity	-	0.9090	90.90%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8499	84.99%

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	97.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.29%	98.95%
CHEMBL4208	P20618	Proteasome component C5	91.55%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.84%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	90.12%	90.20%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.10%	85.14%
CHEMBL2535	P11166	Glucose transporter	86.72%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.63%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.66%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.42%	95.50%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.78%	90.24%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.73%	92.68%
CHEMBL240	Q12809	HERG	83.37%	89.76%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.87%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.68%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.05%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.15%	92.62%

Plants that contains it

• Litsea hypophaea

Cross-Links

• PubChem: 46888125
• LOTUS: LTS0226467
• wikiData: Q105281408