[3,4-Dihydroxy-5-[[3,4,5-trihydroxy-6-(5-methyl-2-oxochromen-4-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxybenzoate

Details

• Internal ID: 4f9ae788-2075-405f-985e-c39f0738ccd2
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides
• IUPAC Name: [3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-(5-methyl-2-oxochromen-4-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxybenzoate
• InChI: InChI=1S/C28H30O14/c1-13-3-2-4-16-20(13)17(9-19(30)40-16)41-26-23(33)22(32)21(31)18(42-26)10-37-27-24(34)28(36,12-39-27)11-38-25(35)14-5-7-15(29)8-6-14/h2-9,18,21-24,26-27,29,31-34,36H,10-12H2,1H3
• InChI Key: IMDKSWGBPODZLH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₀O₁₄
• Molecular Weight: 590.50 g/mol
• Exact Mass: 590.16355563 g/mol
• Topological Polar Surface Area (TPSA): 211.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.68
• H-Bond Acceptor: 14
• H-Bond Donor: 6
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5473	54.73%
Caco-2	-	0.8799	87.99%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7215	72.15%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.8634	86.34%
OATP1B3 inhibitior	+	0.9581	95.81%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7794	77.94%
P-glycoprotein inhibitior	-	0.4573	45.73%
P-glycoprotein substrate	+	0.5875	58.75%
CYP3A4 substrate	+	0.6816	68.16%
CYP2C9 substrate	-	0.8153	81.53%
CYP2D6 substrate	-	0.8702	87.02%
CYP3A4 inhibition	-	0.9403	94.03%
CYP2C9 inhibition	-	0.9253	92.53%
CYP2C19 inhibition	-	0.8595	85.95%
CYP2D6 inhibition	-	0.9348	93.48%
CYP1A2 inhibition	-	0.9216	92.16%
CYP2C8 inhibition	+	0.8196	81.96%
CYP inhibitory promiscuity	-	0.9222	92.22%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5147	51.47%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.9274	92.74%
Skin irritation	-	0.8244	82.44%
Skin corrosion	-	0.9487	94.87%
Ames mutagenesis	-	0.5454	54.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5112	51.12%
Micronuclear	+	0.5474	54.74%
Hepatotoxicity	-	0.6946	69.46%
skin sensitisation	-	0.8695	86.95%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7750	77.50%
Acute Oral Toxicity (c)	III	0.5698	56.98%
Estrogen receptor binding	+	0.8333	83.33%
Androgen receptor binding	+	0.7290	72.90%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7110	71.10%
Aromatase binding	+	0.7147	71.47%
PPAR gamma	+	0.7341	73.41%
Honey bee toxicity	-	0.8203	82.03%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9116	91.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL220	P22303	Acetylcholinesterase	99.53%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.01%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.82%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.58%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.18%	89.00%
CHEMBL2581	P07339	Cathepsin D	94.71%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.02%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.67%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.93%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.05%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	90.56%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.07%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.07%	96.95%
CHEMBL226	P30542	Adenosine A1 receptor	88.82%	95.93%
CHEMBL2535	P11166	Glucose transporter	88.78%	98.75%
CHEMBL1937	Q92769	Histone deacetylase 2	86.03%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.01%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.22%	96.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.40%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.29%	93.99%
CHEMBL4208	P20618	Proteasome component C5	84.00%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.92%	99.17%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	83.54%	96.39%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.24%	100.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.33%	85.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.31%	96.90%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.61%	83.00%

Plants that contains it

• Diospyros crassiflora

Cross-Links

• PubChem: 162980702
• LOTUS: LTS0149674
• wikiData: Q105115604