[2-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4-dimethoxybenzoate

Details

• Internal ID: b300c29e-6639-442f-83f9-0748da529a33
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides
• IUPAC Name: [2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4-dimethoxybenzoate
• InChI: InChI=1S/C30H28O13/c1-39-19-8-5-14(9-21(19)40-2)30(38)43-29-26(37)25(36)22(12-31)42-28(29)24-17(34)10-16(33)23-18(35)11-20(41-27(23)24)13-3-6-15(32)7-4-13/h3-11,22,25-26,28-29,31-34,36-37H,12H2,1-2H3
• InChI Key: MRJNVGUJHUWETF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₈O₁₃
• Molecular Weight: 596.50 g/mol
• Exact Mass: 596.15299094 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.97
• H-Bond Acceptor: 13
• H-Bond Donor: 6
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6066	60.66%
Caco-2	-	0.9004	90.04%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.5789	57.89%
OATP2B1 inhibitior	-	0.7055	70.55%
OATP1B1 inhibitior	+	0.7810	78.10%
OATP1B3 inhibitior	+	0.9761	97.61%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7217	72.17%
P-glycoprotein inhibitior	+	0.7428	74.28%
P-glycoprotein substrate	+	0.5606	56.06%
CYP3A4 substrate	+	0.6692	66.92%
CYP2C9 substrate	-	0.7951	79.51%
CYP2D6 substrate	-	0.8486	84.86%
CYP3A4 inhibition	-	0.8925	89.25%
CYP2C9 inhibition	-	0.9040	90.40%
CYP2C19 inhibition	-	0.9391	93.91%
CYP2D6 inhibition	-	0.9601	96.01%
CYP1A2 inhibition	-	0.9300	93.00%
CYP2C8 inhibition	+	0.8593	85.93%
CYP inhibitory promiscuity	-	0.8415	84.15%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7305	73.05%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9050	90.50%
Skin irritation	-	0.8464	84.64%
Skin corrosion	-	0.9565	95.65%
Ames mutagenesis	-	0.5864	58.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.7283	72.83%
Micronuclear	+	0.6733	67.33%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.9405	94.05%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8008	80.08%
Acute Oral Toxicity (c)	III	0.6381	63.81%
Estrogen receptor binding	+	0.8094	80.94%
Androgen receptor binding	+	0.8059	80.59%
Thyroid receptor binding	+	0.5497	54.97%
Glucocorticoid receptor binding	+	0.7115	71.15%
Aromatase binding	-	0.5359	53.59%
PPAR gamma	+	0.6711	67.11%
Honey bee toxicity	-	0.7495	74.95%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.8147	81.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.54%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.14%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.09%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	95.68%	96.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.27%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.71%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.36%	86.33%
CHEMBL3194	P02766	Transthyretin	92.77%	90.71%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	91.77%	89.23%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.10%	86.92%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.93%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.70%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.71%	97.28%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.24%	95.83%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.07%	96.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.16%	95.78%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.13%	97.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.03%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.29%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	81.66%	91.19%
CHEMBL4208	P20618	Proteasome component C5	81.65%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.18%	95.56%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	80.60%	97.03%

Plants that contains it

• Trollius ledebourii

Cross-Links

• PubChem: 73803374
• LOTUS: LTS0035800
• wikiData: Q105170637