[(2S,4S,5R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[5-[[(10R,11R,12S)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(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: 882c02cc-311c-493f-be55-1487f3bbb971
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(2S,4S,5R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[5-[[(10R,11R,12S)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(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/C75H56O48/c76-27-1-18(2-28(77)46(27)90)65(103)112-16-43-61(117-66(104)19-3-29(78)47(91)30(79)4-19)63(120-68(106)21-7-33(82)49(93)34(83)8-21)64(75(116-43)123-69(107)22-9-35(84)50(94)36(85)10-22)121-73(111)26-15-40(89)54(98)57(101)59(26)114-41-12-23(11-37(86)51(41)95)70(108)122-74-58(102)62(119-67(105)20-5-31(80)48(92)32(81)6-20)60-42(115-74)17-113-71(109)24-13-38(87)52(96)55(99)44(24)45-25(72(110)118-60)14-39(88)53(97)56(45)100/h1-15,42-43,58,60-64,74-102H,16-17H2/t42?,43?,58-,60+,61+,62+,63-,64?,74?,75-/m0/s1
• InChI Key: DLNRSLDKCGSBNH-LPIUFBCESA-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): 811.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.77
• H-Bond Acceptor: 48
• H-Bond Donor: 27
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5473	54.73%
Caco-2	-	0.8561	85.61%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5982	59.82%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	-	0.3663	36.63%
OATP1B3 inhibitior	+	0.8837	88.37%
MATE1 inhibitior	-	0.5200	52.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9028	90.28%
P-glycoprotein inhibitior	+	0.7425	74.25%
P-glycoprotein substrate	+	0.5480	54.80%
CYP3A4 substrate	+	0.6920	69.20%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.8430	84.30%
CYP3A4 inhibition	-	0.8855	88.55%
CYP2C9 inhibition	-	0.8570	85.70%
CYP2C19 inhibition	-	0.8038	80.38%
CYP2D6 inhibition	-	0.9383	93.83%
CYP1A2 inhibition	-	0.8914	89.14%
CYP2C8 inhibition	+	0.7891	78.91%
CYP inhibitory promiscuity	-	0.8376	83.76%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6668	66.68%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.8957	89.57%
Skin irritation	-	0.8379	83.79%
Skin corrosion	-	0.9595	95.95%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7372	73.72%
Micronuclear	+	0.6933	69.33%
Hepatotoxicity	-	0.8375	83.75%
skin sensitisation	-	0.8282	82.82%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.9151	91.51%
Acute Oral Toxicity (c)	III	0.5329	53.29%
Estrogen receptor binding	+	0.6844	68.44%
Androgen receptor binding	+	0.7249	72.49%
Thyroid receptor binding	+	0.6328	63.28%
Glucocorticoid receptor binding	+	0.6477	64.77%
Aromatase binding	+	0.6481	64.81%
PPAR gamma	+	0.7454	74.54%
Honey bee toxicity	-	0.7567	75.67%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8776	87.76%

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	99.22%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.86%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	97.87%	83.00%
CHEMBL1951	P21397	Monoamine oxidase A	93.49%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.07%	94.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	92.19%	95.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.23%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.74%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.04%	85.14%
CHEMBL2581	P07339	Cathepsin D	89.54%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.00%	96.21%
CHEMBL5255	O00206	Toll-like receptor 4	88.60%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.36%	97.09%
CHEMBL3194	P02766	Transthyretin	88.01%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.76%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.59%	96.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	87.51%	83.57%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.99%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.44%	95.50%
CHEMBL2535	P11166	Glucose transporter	86.38%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	85.73%	94.73%
CHEMBL4208	P20618	Proteasome component C5	85.62%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.38%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.40%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.12%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.04%	92.62%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.55%	89.34%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.51%	97.21%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.88%	94.42%
CHEMBL4581	P52732	Kinesin-like protein 1	81.13%	93.18%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.33%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163060329
• LOTUS: LTS0113966
• wikiData: Q104984517