[(2S,3R)-2,3-dihydroxy-4-[2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]oxybutyl] 2-hydroxyimino-3-(4-hydroxyphenyl)propanoate

Details

• Internal ID: 580e5958-a292-4bce-8163-d90979081252
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(2S,3R)-2,3-dihydroxy-4-[2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]oxybutyl] 2-hydroxyimino-3-(4-hydroxyphenyl)propanoate
• InChI: InChI=1S/C22H24N2O10/c25-15-5-1-13(2-6-15)9-17(23-31)21(29)33-11-19(27)20(28)12-34-22(30)18(24-32)10-14-3-7-16(26)8-4-14/h1-8,19-20,25-28,31-32H,9-12H2/t19-,20+
• InChI Key: BXRQJOBHKCDAJW-BGYRXZFFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄N₂O₁₀
• Molecular Weight: 476.40 g/mol
• Exact Mass: 476.14309497 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 0.35
• H-Bond Acceptor: 12
• H-Bond Donor: 6
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8883	88.83%
Caco-2	-	0.8678	86.78%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8322	83.22%
OATP2B1 inhibitior	-	0.7108	71.08%
OATP1B1 inhibitior	+	0.9059	90.59%
OATP1B3 inhibitior	+	0.9331	93.31%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8738	87.38%
P-glycoprotein inhibitior	+	0.6228	62.28%
P-glycoprotein substrate	-	0.9048	90.48%
CYP3A4 substrate	-	0.5693	56.93%
CYP2C9 substrate	-	0.7943	79.43%
CYP2D6 substrate	-	0.8262	82.62%
CYP3A4 inhibition	-	0.8677	86.77%
CYP2C9 inhibition	-	0.8111	81.11%
CYP2C19 inhibition	-	0.7646	76.46%
CYP2D6 inhibition	-	0.8664	86.64%
CYP1A2 inhibition	-	0.6974	69.74%
CYP2C8 inhibition	-	0.7068	70.68%
CYP inhibitory promiscuity	-	0.9441	94.41%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6838	68.38%
Carcinogenicity (trinary)	Non-required	0.5244	52.44%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.8792	87.92%
Skin irritation	-	0.7818	78.18%
Skin corrosion	-	0.9246	92.46%
Ames mutagenesis	-	0.5554	55.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4714	47.14%
Micronuclear	+	0.6942	69.42%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8507	85.07%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7780	77.80%
Acute Oral Toxicity (c)	III	0.6618	66.18%
Estrogen receptor binding	+	0.6894	68.94%
Androgen receptor binding	+	0.6668	66.68%
Thyroid receptor binding	+	0.6079	60.79%
Glucocorticoid receptor binding	-	0.4818	48.18%
Aromatase binding	+	0.6644	66.44%
PPAR gamma	+	0.6510	65.10%
Honey bee toxicity	-	0.8779	87.79%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7950	79.50%
Fish aquatic toxicity	+	0.9570	95.70%

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	96.03%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.44%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.17%	99.17%
CHEMBL2535	P11166	Glucose transporter	90.62%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.70%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.53%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.56%	95.50%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.33%	93.10%
CHEMBL3401	O75469	Pregnane X receptor	80.33%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163014534
• LOTUS: LTS0097051
• wikiData: Q104948204