[(3S,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 2-[5-[[(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]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate

Details

• Internal ID: 65497e0b-8d7e-4425-b83a-18c78f8446f9
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(3S,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 2-[5-[[(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]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C55H46O37/c56-10-28-38(71)42(75)47(76)55(83,92-28)12-85-52(81)18-9-26(64)37(70)41(74)43(18)86-27-6-15(5-23(61)34(27)67)50(79)91-54-46(90-49(78)14-3-21(59)33(66)22(60)4-14)45(89-48(77)13-1-19(57)32(65)20(58)2-13)44-29(87-54)11-84-51(80)16-7-24(62)35(68)39(72)30(16)31-17(53(82)88-44)8-25(63)36(69)40(31)73/h1-9,28-29,38,42,44-47,54,56-76,83H,10-12H2/t28-,29-,38-,42-,44-,45+,46-,47+,54+,55?/m1/s1
• InChI Key: WTKFVHRWOCYGGK-VUMLOPBKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₄₆O₃₇
• Molecular Weight: 1298.90 g/mol
• Exact Mass: 1298.1717924 g/mol
• Topological Polar Surface Area (TPSA): 631.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): -0.81
• H-Bond Acceptor: 37
• H-Bond Donor: 22
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7830	78.30%
Caco-2	-	0.8605	86.05%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4579	45.79%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.7141	71.41%
OATP1B3 inhibitior	+	0.9563	95.63%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8856	88.56%
P-glycoprotein inhibitior	+	0.7417	74.17%
P-glycoprotein substrate	+	0.6266	62.66%
CYP3A4 substrate	+	0.7044	70.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8522	85.22%
CYP3A4 inhibition	-	0.8989	89.89%
CYP2C9 inhibition	-	0.9535	95.35%
CYP2C19 inhibition	-	0.8870	88.70%
CYP2D6 inhibition	-	0.9350	93.50%
CYP1A2 inhibition	-	0.9187	91.87%
CYP2C8 inhibition	+	0.8138	81.38%
CYP inhibitory promiscuity	-	0.9712	97.12%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7000	70.00%
Eye corrosion	-	0.9928	99.28%
Eye irritation	-	0.8962	89.62%
Skin irritation	-	0.8436	84.36%
Skin corrosion	-	0.9642	96.42%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7520	75.20%
Micronuclear	-	0.5126	51.26%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.8933	89.33%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.8845	88.45%
Acute Oral Toxicity (c)	III	0.4528	45.28%
Estrogen receptor binding	+	0.7397	73.97%
Androgen receptor binding	+	0.7077	70.77%
Thyroid receptor binding	+	0.5847	58.47%
Glucocorticoid receptor binding	+	0.5976	59.76%
Aromatase binding	+	0.6220	62.20%
PPAR gamma	+	0.7488	74.88%
Honey bee toxicity	-	0.7276	72.76%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8401	84.01%

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	99.40%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	99.00%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.82%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	94.54%	96.21%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	94.08%	83.00%
CHEMBL220	P22303	Acetylcholinesterase	93.26%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.18%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.15%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.08%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	90.93%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.76%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.41%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.22%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.62%	99.17%
CHEMBL3194	P02766	Transthyretin	89.40%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.92%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.89%	96.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.15%	98.75%
CHEMBL230	P35354	Cyclooxygenase-2	86.04%	89.63%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.87%	94.00%
CHEMBL4208	P20618	Proteasome component C5	84.92%	90.00%
CHEMBL2996	Q05655	Protein kinase C delta	83.99%	97.79%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.82%	86.92%
CHEMBL5255	O00206	Toll-like receptor 4	83.55%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.50%	100.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.48%	94.42%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.80%	91.07%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.35%	85.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.28%	92.62%

Plants that contains it

• Coriaria japonica

Cross-Links

• PubChem: 16142171
• LOTUS: LTS0222156
• wikiData: Q105312613