4-Methoxy-4-oxo-2-[3,7,8-trihydroxy-5-[5-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl]oxycarbonyl-2-oxo-3,4-dihydrochromen-4-yl]butanoic acid

Details

• Internal ID: d0638638-353e-41b8-9286-5ca5cb527f98
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 4-methoxy-4-oxo-2-[3,7,8-trihydroxy-5-[5-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl]oxycarbonyl-2-oxo-3,4-dihydrochromen-4-yl]butanoic acid
• InChI: InChI=1S/C42H36O28/c1-64-24(50)9-14(36(57)58)25-26-15(8-22(49)30(54)33(26)67-41(63)32(25)56)40(62)69-35-34(68-38(60)12-4-18(45)28(52)19(46)5-12)31(55)23(10-65-37(59)11-2-16(43)27(51)17(44)3-11)66-42(35)70-39(61)13-6-20(47)29(53)21(48)7-13/h2-8,14,23,25,31-32,34-35,42-49,51-56H,9-10H2,1H3,(H,57,58)
• InChI Key: LZCVYZHYLPMWKM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₃₆O₂₈
• Molecular Weight: 988.70 g/mol
• Exact Mass: 988.13931049 g/mol
• Topological Polar Surface Area (TPSA): 467.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): -0.37
• H-Bond Acceptor: 27
• H-Bond Donor: 14
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5000	50.00%
Caco-2	-	0.8742	87.42%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5469	54.69%
OATP2B1 inhibitior	-	0.7153	71.53%
OATP1B1 inhibitior	-	0.3376	33.76%
OATP1B3 inhibitior	+	0.9670	96.70%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6140	61.40%
P-glycoprotein inhibitior	+	0.7221	72.21%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6664	66.64%
CYP2C9 substrate	-	0.8026	80.26%
CYP2D6 substrate	-	0.8611	86.11%
CYP3A4 inhibition	-	0.9346	93.46%
CYP2C9 inhibition	-	0.9199	91.99%
CYP2C19 inhibition	-	0.9171	91.71%
CYP2D6 inhibition	-	0.9299	92.99%
CYP1A2 inhibition	-	0.8590	85.90%
CYP2C8 inhibition	+	0.6467	64.67%
CYP inhibitory promiscuity	-	0.9034	90.34%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7042	70.42%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.8988	89.88%
Skin irritation	-	0.8086	80.86%
Skin corrosion	-	0.9509	95.09%
Ames mutagenesis	-	0.6318	63.18%
Human Ether-a-go-go-Related Gene inhibition	+	0.7471	74.71%
Micronuclear	+	0.5692	56.92%
Hepatotoxicity	-	0.7425	74.25%
skin sensitisation	-	0.9209	92.09%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.9237	92.37%
Acute Oral Toxicity (c)	III	0.7014	70.14%
Estrogen receptor binding	+	0.7911	79.11%
Androgen receptor binding	+	0.7490	74.90%
Thyroid receptor binding	+	0.5357	53.57%
Glucocorticoid receptor binding	+	0.5691	56.91%
Aromatase binding	+	0.5379	53.79%
PPAR gamma	+	0.6988	69.88%
Honey bee toxicity	-	0.8098	80.98%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9057	90.57%

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%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.87%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.54%	95.17%
CHEMBL2581	P07339	Cathepsin D	96.46%	98.95%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	93.82%	83.00%
CHEMBL5255	O00206	Toll-like receptor 4	93.82%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.55%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	91.06%	91.49%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.09%	96.38%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.93%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	88.84%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.91%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.65%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	86.40%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.96%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.96%	99.15%
CHEMBL2535	P11166	Glucose transporter	84.65%	98.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.47%	94.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.28%	94.42%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.18%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	83.69%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.42%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.79%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.61%	96.90%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.39%	95.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.17%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.96%	90.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.49%	95.64%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.08%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.25%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.05%	95.56%

Plants that contains it

• Capparis moonii

Cross-Links

• PubChem: 75219791
• LOTUS: LTS0087695
• wikiData: Q105159774