[3-Hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: bc789c62-6e55-4bd3-abb8-40c30618ee25
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols
• IUPAC Name: [3-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• InChI: InChI=1S/C18H24O11/c19-6-10(28-18-17(26)16(25)15(24)13(7-20)29-18)8-27-14(23)4-2-9-1-3-11(21)12(22)5-9/h1-5,10,13,15-22,24-26H,6-8H2
• InChI Key: FJDZFTLKTCOXAV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₁₁
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.13186158 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -2.17
• H-Bond Acceptor: 11
• H-Bond Donor: 7
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6714	67.14%
Caco-2	-	0.9259	92.59%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.8857	88.57%
Subcellular localzation	Mitochondria	0.6087	60.87%
OATP2B1 inhibitior	-	0.8496	84.96%
OATP1B1 inhibitior	+	0.8975	89.75%
OATP1B3 inhibitior	+	0.9591	95.91%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.5671	56.71%
P-glycoprotein inhibitior	-	0.8834	88.34%
P-glycoprotein substrate	-	0.8949	89.49%
CYP3A4 substrate	+	0.5601	56.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8666	86.66%
CYP3A4 inhibition	-	0.8685	86.85%
CYP2C9 inhibition	-	0.8795	87.95%
CYP2C19 inhibition	-	0.8786	87.86%
CYP2D6 inhibition	-	0.9070	90.70%
CYP1A2 inhibition	-	0.9246	92.46%
CYP2C8 inhibition	-	0.5579	55.79%
CYP inhibitory promiscuity	-	0.6201	62.01%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7080	70.80%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9093	90.93%
Skin irritation	-	0.8235	82.35%
Skin corrosion	-	0.9643	96.43%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4069	40.69%
Micronuclear	-	0.5567	55.67%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.7447	74.47%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.8709	87.09%
Acute Oral Toxicity (c)	III	0.6351	63.51%
Estrogen receptor binding	+	0.7956	79.56%
Androgen receptor binding	+	0.6478	64.78%
Thyroid receptor binding	+	0.5526	55.26%
Glucocorticoid receptor binding	-	0.4794	47.94%
Aromatase binding	+	0.6087	60.87%
PPAR gamma	+	0.7524	75.24%
Honey bee toxicity	-	0.7522	75.22%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7155	71.55%
Fish aquatic toxicity	+	0.7851	78.51%

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	99.51%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.31%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.20%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.26%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.49%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.43%	89.00%
CHEMBL3194	P02766	Transthyretin	92.30%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.63%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.20%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.13%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.46%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.41%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.70%	94.45%

Plants that contains it

• Lilium mackliniae

Cross-Links

• PubChem: 163083858
• LOTUS: LTS0024557
• wikiData: Q104996004