[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3,4-dihydroxybenzoate

Details

• Internal ID: 0ba70601-138f-4be7-8f29-af7614da719b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3,4-dihydroxybenzoate
• InChI: InChI=1S/C18H24O13/c19-5-18(27)6-29-17(14(18)25)28-4-10-11(22)12(23)13(24)16(30-10)31-15(26)7-1-2-8(20)9(21)3-7/h1-3,10-14,16-17,19-25,27H,4-6H2/t10-,11-,12+,13-,14+,16+,17-,18-/m0/s1
• InChI Key: JQKKLIRCVDZHKC-NMPWBNDMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₁₃
• Molecular Weight: 448.40 g/mol
• Exact Mass: 448.12169082 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): -3.48
• H-Bond Acceptor: 13
• H-Bond Donor: 8
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6616	66.16%
Caco-2	-	0.9080	90.80%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7247	72.47%
OATP2B1 inhibitior	-	0.7190	71.90%
OATP1B1 inhibitior	+	0.9040	90.40%
OATP1B3 inhibitior	+	0.9401	94.01%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8678	86.78%
P-glycoprotein inhibitior	-	0.7470	74.70%
P-glycoprotein substrate	-	0.8091	80.91%
CYP3A4 substrate	+	0.6118	61.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8585	85.85%
CYP3A4 inhibition	-	0.8413	84.13%
CYP2C9 inhibition	-	0.9026	90.26%
CYP2C19 inhibition	-	0.8638	86.38%
CYP2D6 inhibition	-	0.9030	90.30%
CYP1A2 inhibition	-	0.9098	90.98%
CYP2C8 inhibition	+	0.6290	62.90%
CYP inhibitory promiscuity	-	0.8573	85.73%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6169	61.69%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.9126	91.26%
Skin irritation	-	0.8258	82.58%
Skin corrosion	-	0.9592	95.92%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5902	59.02%
Micronuclear	-	0.6467	64.67%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.8318	83.18%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.7680	76.80%
Acute Oral Toxicity (c)	III	0.6261	62.61%
Estrogen receptor binding	+	0.7364	73.64%
Androgen receptor binding	-	0.5602	56.02%
Thyroid receptor binding	+	0.5997	59.97%
Glucocorticoid receptor binding	+	0.6001	60.01%
Aromatase binding	+	0.7306	73.06%
PPAR gamma	+	0.6648	66.48%
Honey bee toxicity	-	0.8299	82.99%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5950	59.50%
Fish aquatic toxicity	+	0.6571	65.71%

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	99.62%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.10%	95.93%
CHEMBL1951	P21397	Monoamine oxidase A	91.53%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.85%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.35%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.16%	86.33%
CHEMBL4208	P20618	Proteasome component C5	86.31%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.26%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.34%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.29%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.09%	92.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.08%	96.95%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.03%	95.83%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.68%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.39%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.37%	99.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.62%	83.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.58%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.29%	96.90%
CHEMBL3194	P02766	Transthyretin	82.04%	90.71%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	81.22%	96.69%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.09%	86.92%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.02%	97.21%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.76%	98.75%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.74%	80.78%

Plants that contains it

• Salvia officinalis

Cross-Links

• PubChem: 44558991
• LOTUS: LTS0083480
• wikiData: Q105133516