5,7-Dihydroxy-2-[3-hydroxy-4-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,6,8-trimethoxychromen-4-one

Details

• Internal ID: 44b316dc-4266-4f78-8923-16e9d43bdd98
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: 5,7-dihydroxy-2-[3-hydroxy-4-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,6,8-trimethoxychromen-4-one
• InChI: InChI=1S/C25H28O15/c1-34-20-9(27)5-8(6-10(20)38-25-17(32)16(31)13(28)11(7-26)39-25)19-23(36-3)15(30)12-14(29)22(35-2)18(33)24(37-4)21(12)40-19/h5-6,11,13,16-17,25-29,31-33H,7H2,1-4H3
• InChI Key: VYIDBRYAABOPSC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈O₁₅
• Molecular Weight: 568.50 g/mol
• Exact Mass: 568.14282018 g/mol
• Topological Polar Surface Area (TPSA): 223.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): -0.21
• H-Bond Acceptor: 15
• H-Bond Donor: 7
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5088	50.88%
Caco-2	-	0.8354	83.54%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6030	60.30%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.8647	86.47%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.4915	49.15%
P-glycoprotein inhibitior	-	0.4445	44.45%
P-glycoprotein substrate	-	0.6433	64.33%
CYP3A4 substrate	+	0.5979	59.79%
CYP2C9 substrate	-	0.8485	84.85%
CYP2D6 substrate	-	0.8501	85.01%
CYP3A4 inhibition	-	0.9371	93.71%
CYP2C9 inhibition	-	0.9410	94.10%
CYP2C19 inhibition	-	0.9438	94.38%
CYP2D6 inhibition	-	0.9518	95.18%
CYP1A2 inhibition	-	0.9134	91.34%
CYP2C8 inhibition	+	0.6217	62.17%
CYP inhibitory promiscuity	-	0.7474	74.74%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7050	70.50%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9075	90.75%
Skin irritation	-	0.8406	84.06%
Skin corrosion	-	0.9638	96.38%
Ames mutagenesis	+	0.5146	51.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.3633	36.33%
Micronuclear	+	0.6433	64.33%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.9409	94.09%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6921	69.21%
Acute Oral Toxicity (c)	III	0.6685	66.85%
Estrogen receptor binding	+	0.8158	81.58%
Androgen receptor binding	+	0.5195	51.95%
Thyroid receptor binding	+	0.5509	55.09%
Glucocorticoid receptor binding	+	0.7000	70.00%
Aromatase binding	+	0.5880	58.80%
PPAR gamma	+	0.6208	62.08%
Honey bee toxicity	-	0.8137	81.37%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7049	70.49%
Fish aquatic toxicity	+	0.7605	76.05%

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	99.57%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.76%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.32%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.39%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.79%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.92%	96.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.11%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.97%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.19%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.97%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.62%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.36%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	80.39%	94.73%

Plants that contains it

• Gutierrezia grandis

Cross-Links

• PubChem: 74978569
• LOTUS: LTS0057891
• wikiData: Q105299001