[4,5,6-Tris[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[3,4,5,22,23-pentahydroxy-8,18-dioxo-13-(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-21-yl]oxy]benzoate

Details

• Internal ID: 0096aed6-be80-4949-a10b-9afe4e35affa
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[3,4,5,22,23-pentahydroxy-8,18-dioxo-13-(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-21-yl]oxy]benzoate
• InChI: InChI=1S/C68H52O42/c69-26-3-18(4-27(70)45(26)81)60(92)100-17-41-57(58(108-62(94)20-7-30(73)47(83)31(74)8-20)59(109-63(95)21-9-32(75)48(84)33(76)10-21)68(105-41)110-64(96)22-11-34(77)49(85)35(78)12-22)107-67(99)25-14-37(80)51(87)55(91)56(25)103-39-15-24-44(54(90)52(39)88)43-23(13-36(79)50(86)53(43)89)66(98)104-38-1-2-42(102-40(38)16-101-65(24)97)106-61(93)19-5-28(71)46(82)29(72)6-19/h3-15,38,40-42,57-59,68-91H,1-2,16-17H2
• InChI Key: UFKHJTCACUOKON-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₈H₅₂O₄₂
• Molecular Weight: 1541.10 g/mol
• Exact Mass: 1540.1933157 g/mol
• Topological Polar Surface Area (TPSA): 703.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.85
• H-Bond Acceptor: 42
• H-Bond Donor: 23
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5960	59.60%
Caco-2	-	0.8566	85.66%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7890	78.90%
OATP2B1 inhibitior	-	0.7195	71.95%
OATP1B1 inhibitior	-	0.3389	33.89%
OATP1B3 inhibitior	+	0.9011	90.11%
MATE1 inhibitior	-	0.5200	52.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9082	90.82%
P-glycoprotein inhibitior	+	0.7440	74.40%
P-glycoprotein substrate	+	0.5350	53.50%
CYP3A4 substrate	+	0.6914	69.14%
CYP2C9 substrate	-	0.7898	78.98%
CYP2D6 substrate	-	0.8355	83.55%
CYP3A4 inhibition	-	0.8245	82.45%
CYP2C9 inhibition	-	0.7941	79.41%
CYP2C19 inhibition	-	0.6024	60.24%
CYP2D6 inhibition	-	0.9089	90.89%
CYP1A2 inhibition	-	0.6249	62.49%
CYP2C8 inhibition	+	0.8173	81.73%
CYP inhibitory promiscuity	-	0.8983	89.83%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6944	69.44%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.8958	89.58%
Skin irritation	-	0.8673	86.73%
Skin corrosion	-	0.9679	96.79%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7780	77.80%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	-	0.7719	77.19%
skin sensitisation	-	0.8516	85.16%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8359	83.59%
Acute Oral Toxicity (c)	III	0.5887	58.87%
Estrogen receptor binding	+	0.6917	69.17%
Androgen receptor binding	+	0.7482	74.82%
Thyroid receptor binding	+	0.5930	59.30%
Glucocorticoid receptor binding	+	0.6100	61.00%
Aromatase binding	+	0.6415	64.15%
PPAR gamma	+	0.7419	74.19%
Honey bee toxicity	-	0.7543	75.43%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9472	94.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	99.03%	95.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	98.54%	83.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.98%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.26%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.78%	97.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.69%	89.34%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.43%	96.21%
CHEMBL5255	O00206	Toll-like receptor 4	90.37%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.27%	99.23%
CHEMBL2581	P07339	Cathepsin D	90.08%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.55%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.74%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.74%	99.15%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.22%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.80%	89.00%
CHEMBL4208	P20618	Proteasome component C5	85.55%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.53%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.12%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	84.44%	91.19%
CHEMBL220	P22303	Acetylcholinesterase	84.20%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.89%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.49%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	83.27%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.26%	95.89%
CHEMBL3194	P02766	Transthyretin	83.09%	90.71%
CHEMBL2535	P11166	Glucose transporter	83.03%	98.75%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.02%	94.42%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.93%	98.75%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.39%	95.64%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.22%	96.95%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.29%	80.78%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.70%	95.78%
CHEMBL4581	P52732	Kinesin-like protein 1	80.55%	93.18%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.34%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.01%	97.21%

Plants that contains it

• Quercus coccifera

Cross-Links

• PubChem: 162970007
• LOTUS: LTS0268222
• wikiData: Q105271909