[3,5-Dihydroxy-4,6-bis[3-(4-methoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate

Details

• Internal ID: bd54809e-4b9a-478c-aa3f-a4a9809b5b67
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters > O-cinnamoyl glycosides
• IUPAC Name: [3,5-dihydroxy-4,6-bis[3-(4-methoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate
• InChI: InChI=1S/C36H36O12/c1-42-26-13-4-23(5-14-26)10-19-30(37)45-22-29-33(40)35(47-31(38)20-11-24-6-15-27(43-2)16-7-24)34(41)36(46-29)48-32(39)21-12-25-8-17-28(44-3)18-9-25/h4-21,29,33-36,40-41H,22H2,1-3H3
• InChI Key: ZZCPBHNNCLHZLW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₆O₁₂
• Molecular Weight: 660.70 g/mol
• Exact Mass: 660.22067658 g/mol
• Topological Polar Surface Area (TPSA): 156.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 3.60
• H-Bond Acceptor: 12
• H-Bond Donor: 2
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6907	69.07%
Caco-2	-	0.8239	82.39%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.6514	65.14%
OATP2B1 inhibitior	-	0.5737	57.37%
OATP1B1 inhibitior	+	0.8979	89.79%
OATP1B3 inhibitior	-	0.2709	27.09%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8583	85.83%
P-glycoprotein inhibitior	+	0.7993	79.93%
P-glycoprotein substrate	-	0.9197	91.97%
CYP3A4 substrate	+	0.5790	57.90%
CYP2C9 substrate	-	0.6028	60.28%
CYP2D6 substrate	-	0.8468	84.68%
CYP3A4 inhibition	-	0.7604	76.04%
CYP2C9 inhibition	-	0.8449	84.49%
CYP2C19 inhibition	-	0.8653	86.53%
CYP2D6 inhibition	-	0.9009	90.09%
CYP1A2 inhibition	-	0.9064	90.64%
CYP2C8 inhibition	-	0.6328	63.28%
CYP inhibitory promiscuity	-	0.6774	67.74%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9428	94.28%
Carcinogenicity (trinary)	Non-required	0.6466	64.66%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9157	91.57%
Skin irritation	-	0.8673	86.73%
Skin corrosion	-	0.9675	96.75%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8411	84.11%
Micronuclear	+	0.6566	65.66%
Hepatotoxicity	-	0.7034	70.34%
skin sensitisation	-	0.8814	88.14%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.8836	88.36%
Acute Oral Toxicity (c)	III	0.7161	71.61%
Estrogen receptor binding	+	0.7665	76.65%
Androgen receptor binding	+	0.5955	59.55%
Thyroid receptor binding	+	0.5388	53.88%
Glucocorticoid receptor binding	+	0.6486	64.86%
Aromatase binding	-	0.5145	51.45%
PPAR gamma	+	0.6140	61.40%
Honey bee toxicity	-	0.8744	87.44%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9119	91.19%

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	97.64%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.44%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.91%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.92%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.87%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.97%	97.09%
CHEMBL4208	P20618	Proteasome component C5	87.96%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.56%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	86.91%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	86.81%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	85.00%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.26%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.97%	89.00%

Plants that contains it

• Gomortega keule

Cross-Links

• PubChem: 162878038
• LOTUS: LTS0242893
• wikiData: Q105386677