6-Hydroxy-3-(4-methoxyphenyl)-8-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3,4-dihydroisochromen-1-one

Details

• Internal ID: 5e08979e-0483-4464-b154-a1bf4a943753
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 6-hydroxy-3-(4-methoxyphenyl)-8-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
• InChI: InChI=1S/C28H34O14/c1-11-20(30)22(32)24(34)27(39-11)38-10-18-21(31)23(33)25(35)28(42-18)41-17-9-14(29)7-13-8-16(40-26(36)19(13)17)12-3-5-15(37-2)6-4-12/h3-7,9,11,16,18,20-25,27-35H,8,10H2,1-2H3
• InChI Key: ZJIHCERYVFDLJQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₄O₁₄
• Molecular Weight: 594.60 g/mol
• Exact Mass: 594.19485575 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -1.11
• H-Bond Acceptor: 14
• H-Bond Donor: 7
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4777	47.77%
Caco-2	-	0.8858	88.58%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6902	69.02%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.8510	85.10%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6032	60.32%
P-glycoprotein inhibitior	-	0.7687	76.87%
P-glycoprotein substrate	-	0.6190	61.90%
CYP3A4 substrate	+	0.6645	66.45%
CYP2C9 substrate	-	0.8178	81.78%
CYP2D6 substrate	-	0.8511	85.11%
CYP3A4 inhibition	-	0.8619	86.19%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9025	90.25%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	+	0.5441	54.41%
CYP inhibitory promiscuity	-	0.6670	66.70%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6995	69.95%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9257	92.57%
Skin irritation	-	0.8249	82.49%
Skin corrosion	-	0.9594	95.94%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7452	74.52%
Micronuclear	+	0.7492	74.92%
Hepatotoxicity	-	0.7323	73.23%
skin sensitisation	-	0.9436	94.36%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.7062	70.62%
Acute Oral Toxicity (c)	III	0.6904	69.04%
Estrogen receptor binding	+	0.8075	80.75%
Androgen receptor binding	-	0.6154	61.54%
Thyroid receptor binding	+	0.5272	52.72%
Glucocorticoid receptor binding	+	0.6041	60.41%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6928	69.28%
Honey bee toxicity	-	0.8164	81.64%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5649	56.49%
Fish aquatic toxicity	+	0.8477	84.77%

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	99.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.40%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.28%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.06%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.96%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.66%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	95.38%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.02%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.96%	95.89%
CHEMBL4208	P20618	Proteasome component C5	91.59%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	90.41%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.34%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.01%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.08%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.11%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.73%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	85.45%	95.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.68%	97.36%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.84%	96.95%
CHEMBL2535	P11166	Glucose transporter	82.16%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.94%	99.15%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.19%	97.14%

Plants that contains it

• Gelasia cretica

Cross-Links

• PubChem: 85384559
• LOTUS: LTS0187322
• wikiData: Q105377917