[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 4,8,9,10-tetrahydroxy-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate

Details

• Internal ID: fc942d67-70bd-4cf8-8133-a4d72fcd8beb
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 4,8,9,10-tetrahydroxy-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
• InChI: InChI=1S/C48H32O30/c49-17-1-11(2-18(50)29(17)57)42(65)76-40-39-26(10-71-45(68)14-7-21(53)31(59)34(62)27(14)28-15(46(69)75-39)8-22(54)32(60)35(28)63)73-48(41(40)77-43(66)12-3-19(51)30(58)20(52)4-12)78-44(67)13-5-24(56)38-25(6-13)72-37-16(47(70)74-38)9-23(55)33(61)36(37)64/h1-9,26,39-41,48-64H,10H2/t26-,39-,40+,41-,48+/m1/s1
• InChI Key: TXAJSAGDWBNKRX-DQLQDYHGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₃₂O₃₀
• Molecular Weight: 1088.70 g/mol
• Exact Mass: 1088.09783960 g/mol
• Topological Polar Surface Area (TPSA): 500.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.70
• H-Bond Acceptor: 30
• H-Bond Donor: 16
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6391	63.91%
Caco-2	-	0.8732	87.32%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5669	56.69%
OATP2B1 inhibitior	-	0.5734	57.34%
OATP1B1 inhibitior	+	0.7275	72.75%
OATP1B3 inhibitior	+	0.9275	92.75%
MATE1 inhibitior	+	0.5600	56.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7691	76.91%
P-glycoprotein inhibitior	+	0.7471	74.71%
P-glycoprotein substrate	-	0.6028	60.28%
CYP3A4 substrate	+	0.6446	64.46%
CYP2C9 substrate	-	0.7986	79.86%
CYP2D6 substrate	-	0.8498	84.98%
CYP3A4 inhibition	-	0.8063	80.63%
CYP2C9 inhibition	-	0.8894	88.94%
CYP2C19 inhibition	-	0.8107	81.07%
CYP2D6 inhibition	-	0.9317	93.17%
CYP1A2 inhibition	-	0.8763	87.63%
CYP2C8 inhibition	+	0.7009	70.09%
CYP inhibitory promiscuity	-	0.9195	91.95%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7100	71.00%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.8871	88.71%
Skin irritation	-	0.7674	76.74%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	+	0.5146	51.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.6743	67.43%
Micronuclear	+	0.7933	79.33%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8289	82.89%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8685	86.85%
Acute Oral Toxicity (c)	III	0.4427	44.27%
Estrogen receptor binding	+	0.7485	74.85%
Androgen receptor binding	+	0.7361	73.61%
Thyroid receptor binding	+	0.5264	52.64%
Glucocorticoid receptor binding	+	0.5462	54.62%
Aromatase binding	+	0.5540	55.40%
PPAR gamma	+	0.7094	70.94%
Honey bee toxicity	-	0.7904	79.04%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9037	90.37%

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	99.00%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.19%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	94.56%	83.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.27%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.47%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.94%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.70%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.54%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.09%	99.23%
CHEMBL4208	P20618	Proteasome component C5	87.47%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.23%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	86.02%	94.73%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.85%	93.40%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.43%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.78%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.33%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.21%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	80.76%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	80.24%	92.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.10%	96.09%

Plants that contains it

• Coriaria japonica

Cross-Links

• PubChem: 16137873
• LOTUS: LTS0245325
• wikiData: Q105174902