[2-[4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 0fcb36fc-e8a4-4c11-bddc-3a43d82d2e68
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [2-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=C(OC5=CC(=CC(=C5C4=O)O)OC6C(C(C(C(O6)CO)O)O)O)C7=CC=C(C=C7)O)CO)O)O)CO)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=C(OC5=CC(=CC(=C5C4=O)O)OC6C(C(C(C(O6)CO)O)O)O)C7=CC=C(C=C7)O)CO)O)O)CO)O)O)O
• InChI: InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)48)3-9-27(50)65-39-34(56)30(52)25(14-45)63-42(39)67-40-35(57)31(53)26(15-46)64-43(40)66-38-32(54)28-21(49)11-19(60-41-36(58)33(55)29(51)24(13-44)62-41)12-23(28)61-37(38)17-4-6-18(47)7-5-17/h2-12,24-26,29-31,33-36,39-49,51-53,55-58H,13-15H2,1H3
• InChI Key: QHJVKUDIQWLPMG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₄₈O₂₄
• Molecular Weight: 948.80 g/mol
• Exact Mass: 948.25355239 g/mol
• Topological Polar Surface Area (TPSA): 380.00 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -2.97
• H-Bond Acceptor: 24
• H-Bond Donor: 13
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5206	52.06%
Caco-2	-	0.8799	87.99%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5187	51.87%
OATP2B1 inhibitior	-	0.7169	71.69%
OATP1B1 inhibitior	+	0.8899	88.99%
OATP1B3 inhibitior	+	0.9869	98.69%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7974	79.74%
P-glycoprotein inhibitior	+	0.7201	72.01%
P-glycoprotein substrate	+	0.5749	57.49%
CYP3A4 substrate	+	0.6993	69.93%
CYP2C9 substrate	-	0.8144	81.44%
CYP2D6 substrate	-	0.8660	86.60%
CYP3A4 inhibition	-	0.9297	92.97%
CYP2C9 inhibition	-	0.8537	85.37%
CYP2C19 inhibition	-	0.8635	86.35%
CYP2D6 inhibition	-	0.9435	94.35%
CYP1A2 inhibition	-	0.9248	92.48%
CYP2C8 inhibition	+	0.8771	87.71%
CYP inhibitory promiscuity	-	0.7541	75.41%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6400	64.00%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9032	90.32%
Skin irritation	-	0.8356	83.56%
Skin corrosion	-	0.9501	95.01%
Ames mutagenesis	-	0.5428	54.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.7287	72.87%
Micronuclear	+	0.6533	65.33%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.8940	89.40%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.9472	94.72%
Acute Oral Toxicity (c)	III	0.5949	59.49%
Estrogen receptor binding	+	0.7878	78.78%
Androgen receptor binding	+	0.6798	67.98%
Thyroid receptor binding	+	0.5493	54.93%
Glucocorticoid receptor binding	+	0.5918	59.18%
Aromatase binding	+	0.5418	54.18%
PPAR gamma	+	0.7463	74.63%
Honey bee toxicity	-	0.6670	66.70%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8772	87.72%

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	99.73%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.51%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.35%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.39%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	95.32%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.08%	96.00%
CHEMBL3194	P02766	Transthyretin	94.23%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.06%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.21%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.75%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.87%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.22%	94.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.76%	95.64%
CHEMBL2581	P07339	Cathepsin D	90.63%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.70%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.91%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	88.73%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.32%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.80%	97.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.01%	95.78%
CHEMBL4208	P20618	Proteasome component C5	84.83%	90.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.37%	94.33%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.14%	97.28%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.23%	95.89%
CHEMBL242	Q92731	Estrogen receptor beta	81.75%	98.35%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.43%	97.36%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.09%	80.78%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74978049
• LOTUS: LTS0192247
• wikiData: Q105220967