(3,4,8,10-tetrahydroxy-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-2-yl)methyl 5-[[7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-6-yl]oxy]-2,3,4-trihydroxybenzoate

Details

• Internal ID: c6fa9a62-aa3b-4b0c-9b38-991bd5c4a829
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: (3,4,8,10-tetrahydroxy-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-2-yl)methyl 5-[[7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-6-yl]oxy]-2,3,4-trihydroxybenzoate
• InChI: InChI=1S/C48H40O31/c1-71-39-18(52)5-12-25(35(39)62)40-42(78-46(12)69)37(64)31(58)21(75-40)8-73-45(68)14-7-20(30(57)36(63)26(14)53)74-19-6-13-24(34(61)29(19)56)23-11(4-17(51)28(55)33(23)60)44(67)72-9-22-32(59)41(77-47(13)70)38(65)48(76-22)79-43(66)10-2-15(49)27(54)16(50)3-10/h2-7,21-22,31-32,37-38,40-42,48-65H,8-9H2,1H3
• InChI Key: YRQJXXJAAXIXBS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₄₀O₃₁
• Molecular Weight: 1112.80 g/mol
• Exact Mass: 1112.15535447 g/mol
• Topological Polar Surface Area (TPSA): 512.00 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -0.12
• H-Bond Acceptor: 31
• H-Bond Donor: 17
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7002	70.02%
Caco-2	-	0.8606	86.06%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5472	54.72%
OATP2B1 inhibitior	-	0.7181	71.81%
OATP1B1 inhibitior	-	0.3467	34.67%
OATP1B3 inhibitior	+	0.9782	97.82%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9076	90.76%
P-glycoprotein inhibitior	+	0.7405	74.05%
P-glycoprotein substrate	+	0.6542	65.42%
CYP3A4 substrate	+	0.7119	71.19%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.8493	84.93%
CYP3A4 inhibition	-	0.9466	94.66%
CYP2C9 inhibition	-	0.8831	88.31%
CYP2C19 inhibition	-	0.8688	86.88%
CYP2D6 inhibition	-	0.9421	94.21%
CYP1A2 inhibition	-	0.8817	88.17%
CYP2C8 inhibition	+	0.8097	80.97%
CYP inhibitory promiscuity	-	0.8759	87.59%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6287	62.87%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.8977	89.77%
Skin irritation	-	0.8467	84.67%
Skin corrosion	-	0.9538	95.38%
Ames mutagenesis	+	0.6192	61.92%
Human Ether-a-go-go-Related Gene inhibition	+	0.7621	76.21%
Micronuclear	+	0.6533	65.33%
Hepatotoxicity	-	0.7073	70.73%
skin sensitisation	-	0.9115	91.15%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.9550	95.50%
Acute Oral Toxicity (c)	III	0.6855	68.55%
Estrogen receptor binding	+	0.7474	74.74%
Androgen receptor binding	+	0.6895	68.95%
Thyroid receptor binding	+	0.5668	56.68%
Glucocorticoid receptor binding	+	0.6093	60.93%
Aromatase binding	+	0.6239	62.39%
PPAR gamma	+	0.7587	75.87%
Honey bee toxicity	-	0.7046	70.46%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5549	55.49%
Fish aquatic toxicity	+	0.8066	80.66%

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	98.75%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.06%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.55%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.21%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.58%	96.09%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	92.03%	83.00%
CHEMBL2535	P11166	Glucose transporter	91.77%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.77%	99.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.65%	96.38%
CHEMBL2581	P07339	Cathepsin D	90.69%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.12%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.14%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.06%	95.89%
CHEMBL4208	P20618	Proteasome component C5	87.37%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.35%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.50%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	85.82%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.63%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.87%	92.62%
CHEMBL5255	O00206	Toll-like receptor 4	84.70%	92.50%
CHEMBL3194	P02766	Transthyretin	84.70%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.60%	97.09%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.13%	96.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.44%	94.42%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.64%	96.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.64%	91.07%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.30%	95.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.05%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	82.01%	91.19%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.89%	96.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.84%	96.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.67%	97.14%

Plants that contains it

• Mallotus japonicus

Cross-Links

• PubChem: 162848832
• LOTUS: LTS0258597
• wikiData: Q105352988