1-(3,4-Dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)-3-hydroxyoxiran-2-yl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one

Details

• Internal ID: 4f08c178-4cbf-47fa-8141-94cbdee30f50
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 1-(3,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)-3-hydroxyoxiran-2-yl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one
• InChI: InChI=1S/C23H26O13/c24-8-16-18(30)19(31)20(32)21(35-16)34-15(17(29)9-1-3-11(25)13(27)5-9)7-23(22(33)36-23)10-2-4-12(26)14(28)6-10/h1-6,15-16,18-22,24-28,30-33H,7-8H2
• InChI Key: AZVBIMBVHBCZJE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆O₁₃
• Molecular Weight: 510.40 g/mol
• Exact Mass: 510.13734088 g/mol
• Topological Polar Surface Area (TPSA): 230.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -1.49
• H-Bond Acceptor: 13
• H-Bond Donor: 9
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6460	64.60%
Caco-2	-	0.9015	90.15%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7150	71.50%
OATP2B1 inhibitior	-	0.5692	56.92%
OATP1B1 inhibitior	+	0.8881	88.81%
OATP1B3 inhibitior	+	0.9226	92.26%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.5562	55.62%
P-glycoprotein inhibitior	-	0.5945	59.45%
P-glycoprotein substrate	-	0.8407	84.07%
CYP3A4 substrate	+	0.5676	56.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8372	83.72%
CYP3A4 inhibition	-	0.8537	85.37%
CYP2C9 inhibition	-	0.8436	84.36%
CYP2C19 inhibition	-	0.8688	86.88%
CYP2D6 inhibition	-	0.9390	93.90%
CYP1A2 inhibition	-	0.9061	90.61%
CYP2C8 inhibition	+	0.4820	48.20%
CYP inhibitory promiscuity	-	0.8014	80.14%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6530	65.30%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.8728	87.28%
Skin irritation	-	0.8061	80.61%
Skin corrosion	-	0.9569	95.69%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3868	38.68%
Micronuclear	+	0.5633	56.33%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.8278	82.78%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7222	72.22%
Acute Oral Toxicity (c)	III	0.5836	58.36%
Estrogen receptor binding	+	0.6907	69.07%
Androgen receptor binding	+	0.7337	73.37%
Thyroid receptor binding	+	0.5407	54.07%
Glucocorticoid receptor binding	+	0.6144	61.44%
Aromatase binding	+	0.6302	63.02%
PPAR gamma	+	0.5890	58.90%
Honey bee toxicity	-	0.6221	62.21%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.8002	80.02%

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	99.55%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.98%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	89.61%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.48%	99.17%
CHEMBL3194	P02766	Transthyretin	85.99%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.03%	89.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.13%	95.83%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.07%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.84%	86.33%
CHEMBL2581	P07339	Cathepsin D	82.80%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.49%	94.62%

Plants that contains it

• Curculigo breviscapa

Cross-Links

• PubChem: 163033212
• LOTUS: LTS0247341
• wikiData: Q104921944