1-[2-Hydroxy-5-[1-[1-[4-hydroxy-3-(3-methylbut-2-enoyl)phenyl]ethoxy]ethyl]phenyl]-3-methylbut-2-en-1-one

Details

• Internal ID: ca62b04d-b4af-4d38-8ce5-45588297d5d6
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzylethers
• IUPAC Name: 1-[2-hydroxy-5-[1-[1-[4-hydroxy-3-(3-methylbut-2-enoyl)phenyl]ethoxy]ethyl]phenyl]-3-methylbut-2-en-1-one
• InChI: InChI=1S/C26H30O5/c1-15(2)11-25(29)21-13-19(7-9-23(21)27)17(5)31-18(6)20-8-10-24(28)22(14-20)26(30)12-16(3)4/h7-14,17-18,27-28H,1-6H3
• InChI Key: SHQGDKOMNRCQEQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₀O₅
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.20932405 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 6.23
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.5917	59.17%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.9155	91.55%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.9277	92.77%
OATP1B3 inhibitior	+	0.8574	85.74%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7861	78.61%
P-glycoprotein inhibitior	+	0.7603	76.03%
P-glycoprotein substrate	-	0.9172	91.72%
CYP3A4 substrate	-	0.6487	64.87%
CYP2C9 substrate	-	0.7917	79.17%
CYP2D6 substrate	-	0.8642	86.42%
CYP3A4 inhibition	-	0.7022	70.22%
CYP2C9 inhibition	+	0.8732	87.32%
CYP2C19 inhibition	+	0.9262	92.62%
CYP2D6 inhibition	-	0.7146	71.46%
CYP1A2 inhibition	+	0.9367	93.67%
CYP2C8 inhibition	-	0.9622	96.22%
CYP inhibitory promiscuity	+	0.8376	83.76%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6893	68.93%
Carcinogenicity (trinary)	Non-required	0.6453	64.53%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.6071	60.71%
Skin irritation	-	0.8437	84.37%
Skin corrosion	-	0.9729	97.29%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9347	93.47%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.5697	56.97%
skin sensitisation	-	0.6341	63.41%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7270	72.70%
Acute Oral Toxicity (c)	III	0.6357	63.57%
Estrogen receptor binding	+	0.7719	77.19%
Androgen receptor binding	+	0.7942	79.42%
Thyroid receptor binding	+	0.6818	68.18%
Glucocorticoid receptor binding	+	0.7860	78.60%
Aromatase binding	+	0.7838	78.38%
PPAR gamma	+	0.7056	70.56%
Honey bee toxicity	-	0.7969	79.69%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.7755	77.55%
Fish aquatic toxicity	+	1.0000	100.00%

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	98.07%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.47%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.23%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.98%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.51%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.23%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	86.33%	94.73%
CHEMBL4208	P20618	Proteasome component C5	86.15%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.00%	90.71%
CHEMBL2535	P11166	Glucose transporter	83.86%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.55%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.65%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.87%	91.49%

Plants that contains it

• Calea cuneifolia

Cross-Links

• PubChem: 162879027
• LOTUS: LTS0088083
• wikiData: Q104197308