[4,5,6-Tris[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate

Details

• Internal ID: ccf3bf64-2955-428c-8e34-484695fd9e99
• 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-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate
• InChI: InChI=1S/C55H36O34/c56-20-1-13(2-21(57)34(20)66)48(74)81-12-31-43(84-54(80)19-10-28(64)38(70)41(73)42(19)82-30-11-18-33-32-17(52(78)86-45(33)40(30)72)9-29(65)39(71)44(32)85-53(18)79)46(87-49(75)14-3-22(58)35(67)23(59)4-14)47(88-50(76)15-5-24(60)36(68)25(61)6-15)55(83-31)89-51(77)16-7-26(62)37(69)27(63)8-16/h1-11,31,43,46-47,55-73H,12H2
• InChI Key: ZQTFAHUKIHLSBE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₃₆O₃₄
• Molecular Weight: 1240.80 g/mol
• Exact Mass: 1240.1087982 g/mol
• Topological Polar Surface Area (TPSA): 567.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.40
• H-Bond Acceptor: 34
• H-Bond Donor: 18
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4775	47.75%
Caco-2	-	0.8669	86.69%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6236	62.36%
OATP2B1 inhibitior	-	0.5719	57.19%
OATP1B1 inhibitior	-	0.3930	39.30%
OATP1B3 inhibitior	+	0.8293	82.93%
MATE1 inhibitior	-	0.5200	52.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.7450	74.50%
P-glycoprotein inhibitior	+	0.7414	74.14%
P-glycoprotein substrate	-	0.6162	61.62%
CYP3A4 substrate	+	0.6503	65.03%
CYP2C9 substrate	-	0.7967	79.67%
CYP2D6 substrate	-	0.8593	85.93%
CYP3A4 inhibition	-	0.8350	83.50%
CYP2C9 inhibition	-	0.8497	84.97%
CYP2C19 inhibition	-	0.8538	85.38%
CYP2D6 inhibition	-	0.9438	94.38%
CYP1A2 inhibition	-	0.8929	89.29%
CYP2C8 inhibition	+	0.7800	78.00%
CYP inhibitory promiscuity	-	0.8546	85.46%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7127	71.27%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.8026	80.26%
Skin corrosion	-	0.9609	96.09%
Ames mutagenesis	-	0.6754	67.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7301	73.01%
Micronuclear	+	0.7192	71.92%
Hepatotoxicity	-	0.7500	75.00%
skin sensitisation	-	0.8374	83.74%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.9720	97.20%
Acute Oral Toxicity (c)	III	0.5443	54.43%
Estrogen receptor binding	+	0.7834	78.34%
Androgen receptor binding	+	0.7638	76.38%
Thyroid receptor binding	+	0.5745	57.45%
Glucocorticoid receptor binding	+	0.5751	57.51%
Aromatase binding	+	0.6185	61.85%
PPAR gamma	+	0.7489	74.89%
Honey bee toxicity	-	0.8025	80.25%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8931	89.31%

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	99.50%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	98.56%	83.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	97.68%	89.34%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.09%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.57%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	95.62%	91.49%
CHEMBL3194	P02766	Transthyretin	93.26%	90.71%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	92.52%	94.42%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.36%	89.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.95%	95.64%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	89.26%	83.57%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.23%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.25%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.22%	96.21%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	88.04%	80.78%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.48%	99.15%
CHEMBL213	P08588	Beta-1 adrenergic receptor	86.71%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.56%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.04%	94.73%
CHEMBL1811	P34995	Prostanoid EP1 receptor	84.31%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.59%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.16%	92.62%
CHEMBL5255	O00206	Toll-like receptor 4	83.02%	92.50%
CHEMBL4581	P52732	Kinesin-like protein 1	81.97%	93.18%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.48%	95.56%
CHEMBL2535	P11166	Glucose transporter	80.21%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.09%	95.50%

Plants that contains it

• Quercus coccifera

Cross-Links

• PubChem: 16170025
• LOTUS: LTS0264650
• wikiData: Q105381738