[6-[2-[5,6-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Details

• Internal ID: d75d02fe-5ae3-49d0-b794-6dfa5ac15cfe
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [6-[2-[5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)CO)O)O)O)O)O
• SMILES (Isomeric): CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C30H34O18/c1-10(32)43-9-19-23(37)25(39)27(41)29(47-19)48-28-26(40)22(36)18(8-31)46-30(28)45-17-7-16-20(24(38)21(17)35)13(34)6-15(44-16)11-3-4-14(42-2)12(33)5-11/h3-7,18-19,22-23,25-31,33,35-41H,8-9H2,1-2H3
• InChI Key: DGHGHNRVQFJSGO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₄O₁₈
• Molecular Weight: 682.60 g/mol
• Exact Mass: 682.17451423 g/mol
• Topological Polar Surface Area (TPSA): 281.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -1.84
• H-Bond Acceptor: 18
• H-Bond Donor: 9
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5231	52.31%
Caco-2	-	0.8995	89.95%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5234	52.34%
OATP2B1 inhibitior	-	0.7124	71.24%
OATP1B1 inhibitior	+	0.8635	86.35%
OATP1B3 inhibitior	+	0.9743	97.43%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5068	50.68%
P-glycoprotein inhibitior	-	0.5595	55.95%
P-glycoprotein substrate	+	0.5746	57.46%
CYP3A4 substrate	+	0.6615	66.15%
CYP2C9 substrate	-	0.8235	82.35%
CYP2D6 substrate	-	0.8696	86.96%
CYP3A4 inhibition	-	0.9486	94.86%
CYP2C9 inhibition	-	0.9234	92.34%
CYP2C19 inhibition	-	0.9300	93.00%
CYP2D6 inhibition	-	0.9586	95.86%
CYP1A2 inhibition	-	0.9276	92.76%
CYP2C8 inhibition	+	0.7719	77.19%
CYP inhibitory promiscuity	-	0.8661	86.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7380	73.80%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9197	91.97%
Skin irritation	-	0.8456	84.56%
Skin corrosion	-	0.9547	95.47%
Ames mutagenesis	-	0.5864	58.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.7623	76.23%
Micronuclear	+	0.5433	54.33%
Hepatotoxicity	-	0.8466	84.66%
skin sensitisation	-	0.9307	93.07%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.9230	92.30%
Acute Oral Toxicity (c)	III	0.6634	66.34%
Estrogen receptor binding	+	0.8711	87.11%
Androgen receptor binding	+	0.6242	62.42%
Thyroid receptor binding	+	0.5207	52.07%
Glucocorticoid receptor binding	+	0.6273	62.73%
Aromatase binding	+	0.6149	61.49%
PPAR gamma	+	0.7109	71.09%
Honey bee toxicity	-	0.6597	65.97%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8743	87.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.60%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.11%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.64%	94.00%
CHEMBL2581	P07339	Cathepsin D	97.54%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.60%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.91%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	94.45%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.10%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.45%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.92%	99.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.25%	96.21%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.28%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	86.75%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.65%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.76%	95.78%
CHEMBL3194	P02766	Transthyretin	83.72%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.29%	95.50%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.02%	95.64%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.94%	97.28%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.90%	96.90%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.86%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.75%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.61%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.24%	94.33%

Plants that contains it

• Veronica orientalis

Cross-Links

• PubChem: 163062964
• LOTUS: LTS0259916
• wikiData: Q104978698