[2-[5,7-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 949f208c-bd84-4e40-9e88-7403829d71e6
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C=CC5=CC=C(C=C5)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C=CC5=CC=C(C=C5)O)O
• InChI: InChI=1S/C30H26O14/c1-12-23(37)28(43-21(36)7-4-13-2-5-15(31)6-3-13)26(40)30(41-12)44-29-25(39)22-17(33)10-16(32)11-20(22)42-27(29)14-8-18(34)24(38)19(35)9-14/h2-12,23,26,28,30-35,37-38,40H,1H3
• InChI Key: RYSFCGVNLBFFTE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₆O₁₄
• Molecular Weight: 610.50 g/mol
• Exact Mass: 610.13225550 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.16
• H-Bond Acceptor: 14
• 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	+	0.8382	83.82%
Caco-2	-	0.8740	87.40%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6446	64.46%
OATP2B1 inhibitior	-	0.5555	55.55%
OATP1B1 inhibitior	+	0.8208	82.08%
OATP1B3 inhibitior	+	0.9791	97.91%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6590	65.90%
P-glycoprotein inhibitior	+	0.6946	69.46%
P-glycoprotein substrate	+	0.6020	60.20%
CYP3A4 substrate	+	0.6734	67.34%
CYP2C9 substrate	-	0.8159	81.59%
CYP2D6 substrate	-	0.8769	87.69%
CYP3A4 inhibition	-	0.7348	73.48%
CYP2C9 inhibition	-	0.6033	60.33%
CYP2C19 inhibition	-	0.7330	73.30%
CYP2D6 inhibition	-	0.9586	95.86%
CYP1A2 inhibition	-	0.7881	78.81%
CYP2C8 inhibition	+	0.8970	89.70%
CYP inhibitory promiscuity	-	0.5988	59.88%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4862	48.62%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.8893	88.93%
Skin irritation	-	0.6624	66.24%
Skin corrosion	-	0.9146	91.46%
Ames mutagenesis	+	0.5426	54.26%
Human Ether-a-go-go-Related Gene inhibition	+	0.6842	68.42%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	-	0.6447	64.47%
skin sensitisation	-	0.8517	85.17%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.9358	93.58%
Acute Oral Toxicity (c)	III	0.4728	47.28%
Estrogen receptor binding	+	0.8048	80.48%
Androgen receptor binding	+	0.7870	78.70%
Thyroid receptor binding	+	0.6017	60.17%
Glucocorticoid receptor binding	+	0.7764	77.64%
Aromatase binding	-	0.5409	54.09%
PPAR gamma	+	0.7029	70.29%
Honey bee toxicity	-	0.7868	78.68%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9842	98.42%

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	99.81%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	99.19%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	98.81%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.47%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	96.91%	95.64%
CHEMBL3194	P02766	Transthyretin	96.91%	90.71%
CHEMBL2581	P07339	Cathepsin D	94.98%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.47%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.02%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.61%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.71%	96.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.39%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.31%	96.09%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	85.14%	97.53%
CHEMBL4208	P20618	Proteasome component C5	84.71%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.56%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.51%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.77%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.57%	95.89%
CHEMBL2039	P27338	Monoamine oxidase B	81.37%	92.51%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.20%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.06%	94.45%

Plants that contains it

• Diospyros japonica

Cross-Links

• PubChem: 162950200
• LOTUS: LTS0244707
• wikiData: Q105248077