7-[3-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

Details

• Internal ID: 9440666b-561a-4bfd-a760-08554aa69b8c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones
• IUPAC Name: 7-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
• InChI: InChI=1S/C25H26O13/c26-8-24(32)10-34-22(20(24)31)38-21-23(35-11-25(21,33)9-27)36-14-5-15(29)19-16(30)7-17(37-18(19)6-14)12-1-3-13(28)4-2-12/h1-7,20-23,26-29,31-33H,8-11H2
• InChI Key: PGVIOISIJDCHSB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₆O₁₃
• Molecular Weight: 534.50 g/mol
• Exact Mass: 534.13734088 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -0.84
• H-Bond Acceptor: 13
• 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	+	0.5874	58.74%
Caco-2	-	0.8829	88.29%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6429	64.29%
OATP2B1 inhibitior	-	0.5599	55.99%
OATP1B1 inhibitior	+	0.9383	93.83%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8792	87.92%
P-glycoprotein inhibitior	-	0.4479	44.79%
P-glycoprotein substrate	-	0.6187	61.87%
CYP3A4 substrate	+	0.6459	64.59%
CYP2C9 substrate	-	0.8271	82.71%
CYP2D6 substrate	-	0.8606	86.06%
CYP3A4 inhibition	-	0.8440	84.40%
CYP2C9 inhibition	-	0.9319	93.19%
CYP2C19 inhibition	-	0.8680	86.80%
CYP2D6 inhibition	-	0.9030	90.30%
CYP1A2 inhibition	-	0.9212	92.12%
CYP2C8 inhibition	+	0.7706	77.06%
CYP inhibitory promiscuity	-	0.8119	81.19%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5235	52.35%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.8933	89.33%
Skin irritation	-	0.8079	80.79%
Skin corrosion	-	0.9542	95.42%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4566	45.66%
Micronuclear	+	0.6233	62.33%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8881	88.81%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6845	68.45%
Acute Oral Toxicity (c)	III	0.5720	57.20%
Estrogen receptor binding	+	0.8442	84.42%
Androgen receptor binding	+	0.7854	78.54%
Thyroid receptor binding	+	0.5600	56.00%
Glucocorticoid receptor binding	+	0.6733	67.33%
Aromatase binding	+	0.8019	80.19%
PPAR gamma	+	0.8329	83.29%
Honey bee toxicity	-	0.7176	71.76%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5950	59.50%
Fish aquatic toxicity	+	0.7344	73.44%

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	99.42%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.70%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.17%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.03%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.01%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.37%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.53%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.36%	95.56%
CHEMBL242	Q92731	Estrogen receptor beta	92.81%	98.35%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.74%	86.92%
CHEMBL3922	P50579	Methionine aminopeptidase 2	89.01%	97.28%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.93%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.28%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.21%	90.71%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	86.21%	96.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.45%	99.23%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	83.08%	95.53%
CHEMBL226	P30542	Adenosine A1 receptor	82.64%	95.93%
CHEMBL3194	P02766	Transthyretin	82.47%	90.71%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	82.30%	89.23%
CHEMBL4530	P00488	Coagulation factor XIII	81.85%	96.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.38%	91.71%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.06%	95.83%

Plants that contains it

• Lantana trifolia

Cross-Links

• PubChem: 75091411
• LOTUS: LTS0227988
• wikiData: Q105208725