[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] benzoate

Details

• Internal ID: b3675f6e-8a1f-4600-99a9-5e0aeb82bbb3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] benzoate
• InChI: InChI=1S/C18H24O11/c19-6-10-12(22)13(23)15(28-17-14(24)11(21)9(20)7-26-17)18(27-10)29-16(25)8-4-2-1-3-5-8/h1-5,9-15,17-24H,6-7H2
• InChI Key: XCYNBEZJSJGJGO-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): 175.00 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): -2.89
• H-Bond Acceptor: 11
• H-Bond Donor: 6
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9097	90.97%
Caco-2	-	0.9012	90.12%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6788	67.88%
OATP2B1 inhibitior	-	0.8533	85.33%
OATP1B1 inhibitior	+	0.8837	88.37%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7768	77.68%
P-glycoprotein inhibitior	-	0.8171	81.71%
P-glycoprotein substrate	-	0.9113	91.13%
CYP3A4 substrate	+	0.5444	54.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8573	85.73%
CYP3A4 inhibition	-	0.9520	95.20%
CYP2C9 inhibition	-	0.9645	96.45%
CYP2C19 inhibition	-	0.9577	95.77%
CYP2D6 inhibition	-	0.9381	93.81%
CYP1A2 inhibition	-	0.9661	96.61%
CYP2C8 inhibition	-	0.7012	70.12%
CYP inhibitory promiscuity	-	0.9364	93.64%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7074	70.74%
Eye corrosion	-	0.9947	99.47%
Eye irritation	-	0.9321	93.21%
Skin irritation	-	0.8612	86.12%
Skin corrosion	-	0.9722	97.22%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4626	46.26%
Micronuclear	-	0.6841	68.41%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.9129	91.29%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.9017	90.17%
Acute Oral Toxicity (c)	III	0.5223	52.23%
Estrogen receptor binding	+	0.7095	70.95%
Androgen receptor binding	-	0.7189	71.89%
Thyroid receptor binding	+	0.5227	52.27%
Glucocorticoid receptor binding	-	0.6441	64.41%
Aromatase binding	+	0.6550	65.50%
PPAR gamma	+	0.6657	66.57%
Honey bee toxicity	-	0.8624	86.24%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.7325	73.25%

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	95.68%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.08%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.66%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.85%	86.33%
CHEMBL5028	O14672	ADAM10	84.65%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.48%	95.56%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.19%	83.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.83%	94.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.70%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.27%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	80.55%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.43%	96.00%

Plants that contains it

• Pteris ensiformis

Cross-Links

• PubChem: 163072506
• LOTUS: LTS0155790
• wikiData: Q105325550