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[2,3,4,5-Tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 3,4,5-trihydroxy-2-[[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

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 6788d6c2-c85b-4630-9f91-2ed437c6a333
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 3,4,5-trihydroxy-2-[[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
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H46O37/c56-10-28-38(71)42(75)47(76)55(83,92-28)12-85-52(81)18-8-26(64)36(69)41(74)43(18)86-27-9-17-31(40(73)37(27)70)30-16(7-25(63)35(68)39(30)72)53(82)88-44-29(11-84-51(17)80)87-54(91-50(79)15-5-23(61)34(67)24(62)6-15)46(90-49(78)14-3-21(59)33(66)22(60)4-14)45(44)89-48(77)13-1-19(57)32(65)20(58)2-13/h1-9,28-29,38,42,44-47,54,56-76,83H,10-12H2
InChI Key WRSQLXRSPQPQJJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H46O37
Molecular Weight 1298.90 g/mol
Exact Mass 1298.1717924 g/mol
Topological Polar Surface Area (TPSA) 631.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -0.81
H-Bond Acceptor 37
H-Bond Donor 22
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2,3,4,5-Tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 3,4,5-trihydroxy-2-[[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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7830 78.30%
Caco-2 - 0.8601 86.01%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4579 45.79%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.7217 72.17%
OATP1B3 inhibitior + 0.9563 95.63%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8608 86.08%
P-glycoprotein inhibitior + 0.7427 74.27%
P-glycoprotein substrate + 0.6362 63.62%
CYP3A4 substrate + 0.7068 70.68%
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 + 0.8133 81.33%
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 - 0.8965 89.65%
Skin irritation - 0.8436 84.36%
Skin corrosion - 0.9642 96.42%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7576 75.76%
Micronuclear - 0.5126 51.26%
Hepatotoxicity - 0.7125 71.25%
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 - 0.8877 88.77%
Acute Oral Toxicity (c) III 0.4528 45.28%
Estrogen receptor binding + 0.7455 74.55%
Androgen receptor binding + 0.7077 70.77%
Thyroid receptor binding + 0.5665 56.65%
Glucocorticoid receptor binding + 0.5962 59.62%
Aromatase binding + 0.6053 60.53%
PPAR gamma + 0.7519 75.19%
Honey bee toxicity - 0.7202 72.02%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8401 84.01%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 99.36% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 98.80% 95.17%
CHEMBL220 P22303 Acetylcholinesterase 96.94% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.91% 94.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 95.35% 83.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.95% 96.21%
CHEMBL230 P35354 Cyclooxygenase-2 92.73% 89.63%
CHEMBL1951 P21397 Monoamine oxidase A 92.21% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.74% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.72% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.25% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.65% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.63% 89.00%
CHEMBL2581 P07339 Cathepsin D 90.20% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.32% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.92% 99.15%
CHEMBL3194 P02766 Transthyretin 87.87% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.62% 96.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.89% 98.75%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.57% 94.00%
CHEMBL2996 Q05655 Protein kinase C delta 84.62% 97.79%
CHEMBL4208 P20618 Proteasome component C5 84.44% 90.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.07% 86.92%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.79% 91.07%
CHEMBL5255 O00206 Toll-like receptor 4 82.77% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.50% 100.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.45% 94.42%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.75% 99.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Coriaria japonica

Cross-Links

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PubChem 162869306
LOTUS LTS0066678
wikiData Q105311552