Daldiniside A

Details

• Internal ID: 18cda629-f533-488d-b939-b2fd42f29ec9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[(2R,4R)-4-hydroxy-2-methyl-3,4-dihydro-2H-chromen-5-yl]oxy]oxolane-3,4-diol
• InChI: InChI=1S/C15H20O7/c1-7-5-8(17)12-9(20-7)3-2-4-10(12)21-15-14(19)13(18)11(6-16)22-15/h2-4,7-8,11,13-19H,5-6H2,1H3/t7-,8-,11-,13-,14-,15+/m1/s1
• InChI Key: YZHXEQPQTJRHFC-UEIOZHCVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₇
• Molecular Weight: 312.31 g/mol
• Exact Mass: 312.12090297 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): -0.29
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

• (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[(2R,4R)-4-hydroxy-2-methyl-chroman-5-yl]oxy-tetrahydrofuran-3,4-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6199	61.99%
Caco-2	-	0.8192	81.92%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.5521	55.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9315	93.15%
OATP1B3 inhibitior	+	0.9561	95.61%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9313	93.13%
P-glycoprotein inhibitior	-	0.8918	89.18%
P-glycoprotein substrate	-	0.8751	87.51%
CYP3A4 substrate	+	0.5516	55.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7567	75.67%
CYP3A4 inhibition	-	0.8994	89.94%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.8406	84.06%
CYP2D6 inhibition	-	0.8617	86.17%
CYP1A2 inhibition	-	0.7986	79.86%
CYP2C8 inhibition	-	0.8329	83.29%
CYP inhibitory promiscuity	-	0.7694	76.94%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5228	52.28%
Eye corrosion	-	0.9928	99.28%
Eye irritation	-	0.9583	95.83%
Skin irritation	-	0.7985	79.85%
Skin corrosion	-	0.9538	95.38%
Ames mutagenesis	+	0.5946	59.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4914	49.14%
Micronuclear	-	0.5441	54.41%
Hepatotoxicity	-	0.7226	72.26%
skin sensitisation	-	0.8458	84.58%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7034	70.34%
Acute Oral Toxicity (c)	III	0.6661	66.61%
Estrogen receptor binding	-	0.7025	70.25%
Androgen receptor binding	-	0.5789	57.89%
Thyroid receptor binding	-	0.5859	58.59%
Glucocorticoid receptor binding	-	0.7190	71.90%
Aromatase binding	-	0.5834	58.34%
PPAR gamma	+	0.6071	60.71%
Honey bee toxicity	-	0.8514	85.14%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.7079	70.79%

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	97.29%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.90%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.52%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.09%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.33%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.38%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.95%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.25%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.41%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	81.26%	94.73%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.81%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 129904759
• LOTUS: LTS0053193
• wikiData: Q77494579