[(2S,3S,4R,5R)-2-hydroxy-6-oxo-1,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]hexan-3-yl] 3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(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: 17c702ca-7765-4960-81b0-abb4c203d7db
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(2S,3S,4R,5R)-2-hydroxy-6-oxo-1,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]hexan-3-yl] 3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(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/C75H56O48/c76-16-44(116-67(105)20-3-30(79)49(93)31(80)4-20)62(119-68(106)21-5-32(81)50(94)33(82)6-21)61(42(91)17-113-66(104)19-1-28(77)48(92)29(78)2-19)118-74(112)27-14-41(90)55(99)59(103)60(27)115-43-15-26-47(58(102)56(43)100)46-25(13-40(89)54(98)57(46)101)73(111)120-63-45(18-114-72(26)110)117-75(123-71(109)24-11-38(87)53(97)39(88)12-24)65(122-70(108)23-9-36(85)52(96)37(86)10-23)64(63)121-69(107)22-7-34(83)51(95)35(84)8-22/h1-16,42,44-45,61-65,75,77-103H,17-18H2/t42-,44-,45+,61-,62-,63+,64-,65+,75-/m0/s1
• InChI Key: REZBVFLHMLXZQX-ZJQIVQGASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₅H₅₆O₄₈
• Molecular Weight: 1725.20 g/mol
• Exact Mass: 1724.1941035 g/mol
• Topological Polar Surface Area (TPSA): 818.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 2.61
• H-Bond Acceptor: 48
• H-Bond Donor: 27
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4904	49.04%
Caco-2	-	0.8559	85.59%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5085	50.85%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.7205	72.05%
OATP1B3 inhibitior	+	0.8704	87.04%
MATE1 inhibitior	-	0.5600	56.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8841	88.41%
P-glycoprotein inhibitior	+	0.7431	74.31%
P-glycoprotein substrate	+	0.6788	67.88%
CYP3A4 substrate	+	0.7022	70.22%
CYP2C9 substrate	-	0.8040	80.40%
CYP2D6 substrate	-	0.8534	85.34%
CYP3A4 inhibition	-	0.8892	88.92%
CYP2C9 inhibition	-	0.9335	93.35%
CYP2C19 inhibition	-	0.8919	89.19%
CYP2D6 inhibition	-	0.9217	92.17%
CYP1A2 inhibition	-	0.9090	90.90%
CYP2C8 inhibition	+	0.8347	83.47%
CYP inhibitory promiscuity	-	0.9187	91.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6685	66.85%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.8956	89.56%
Skin irritation	-	0.8369	83.69%
Skin corrosion	-	0.9583	95.83%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7670	76.70%
Micronuclear	+	0.6933	69.33%
Hepatotoxicity	-	0.6667	66.67%
skin sensitisation	-	0.8311	83.11%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.8407	84.07%
Acute Oral Toxicity (c)	III	0.5940	59.40%
Estrogen receptor binding	+	0.6832	68.32%
Androgen receptor binding	+	0.7339	73.39%
Thyroid receptor binding	+	0.6075	60.75%
Glucocorticoid receptor binding	+	0.6152	61.52%
Aromatase binding	+	0.6400	64.00%
PPAR gamma	+	0.7399	73.99%
Honey bee toxicity	-	0.6834	68.34%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8279	82.79%

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	99.20%	95.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	98.83%	83.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.66%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.23%	91.49%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.80%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.74%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.14%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.71%	99.15%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	92.29%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	92.00%	94.73%
CHEMBL230	P35354	Cyclooxygenase-2	91.81%	89.63%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.44%	89.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	91.33%	85.31%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.09%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.99%	95.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.84%	89.34%
CHEMBL2581	P07339	Cathepsin D	89.41%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.29%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.97%	97.09%
CHEMBL3194	P02766	Transthyretin	87.69%	90.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.12%	92.62%
CHEMBL4208	P20618	Proteasome component C5	86.83%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.47%	96.09%
CHEMBL3891	P07384	Calpain 1	84.87%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.32%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.23%	91.07%
CHEMBL2535	P11166	Glucose transporter	82.94%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.82%	95.89%
CHEMBL4530	P00488	Coagulation factor XIII	82.76%	96.00%
CHEMBL4581	P52732	Kinesin-like protein 1	82.11%	93.18%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.79%	96.21%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.37%	94.42%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	81.35%	97.53%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.69%	93.40%
CHEMBL5255	O00206	Toll-like receptor 4	80.42%	92.50%

Plants that contains it

• Quercus coccifera

Cross-Links

• PubChem: 162844928
• LOTUS: LTS0246974
• wikiData: Q105235201