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2-[4-[[(10R,12S,13S)-12-[2-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-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]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid

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 efdb403c-4f85-4ebe-82e3-e03788157a8f
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[4-[[(10R,12S,13S)-12-[2-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-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]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H38O36/c56-19-3-13(4-20(57)32(19)66)50(79)89-46-45-29(11-84-52(81)15-7-21(58)33(67)37(71)30(15)31-16(53(82)88-45)8-22(59)34(68)38(31)72)85-55(91-51(80)14-5-27(64)44(28(65)6-14)86-41-17(49(77)78)9-23(60)35(69)39(41)73)47(46)90-54(83)18-10-24(61)36(70)40(74)42(18)87-43-25(62)1-12(48(75)76)2-26(43)63/h1-10,29,45-47,55-74H,11H2,(H,75,76)(H,77,78)/t29?,45-,46?,47+,55+/m1/s1
InChI Key UKLWSCWMCLRIGN-BZYJCHQCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C55H38O36
Molecular Weight 1274.90 g/mol
Exact Mass 1274.1142775 g/mol
Topological Polar Surface Area (TPSA) 618.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.47
H-Bond Acceptor 34
H-Bond Donor 21
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-[[(10R,12S,13S)-12-[2-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-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]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6260 62.60%
Caco-2 - 0.8676 86.76%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6215 62.15%
OATP2B1 inhibitior - 0.5713 57.13%
OATP1B1 inhibitior + 0.7480 74.80%
OATP1B3 inhibitior + 0.9124 91.24%
MATE1 inhibitior - 0.5800 58.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9009 90.09%
P-glycoprotein inhibitior + 0.7464 74.64%
P-glycoprotein substrate - 0.5816 58.16%
CYP3A4 substrate + 0.6265 62.65%
CYP2C9 substrate - 0.6008 60.08%
CYP2D6 substrate - 0.8713 87.13%
CYP3A4 inhibition - 0.8556 85.56%
CYP2C9 inhibition - 0.8626 86.26%
CYP2C19 inhibition - 0.8499 84.99%
CYP2D6 inhibition - 0.9371 93.71%
CYP1A2 inhibition - 0.8350 83.50%
CYP2C8 inhibition + 0.7866 78.66%
CYP inhibitory promiscuity - 0.9047 90.47%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6996 69.96%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8914 89.14%
Skin irritation - 0.7725 77.25%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7039 70.39%
Micronuclear + 0.7933 79.33%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8273 82.73%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7160 71.60%
Acute Oral Toxicity (c) III 0.5277 52.77%
Estrogen receptor binding + 0.7449 74.49%
Androgen receptor binding + 0.7317 73.17%
Thyroid receptor binding + 0.5449 54.49%
Glucocorticoid receptor binding - 0.4828 48.28%
Aromatase binding + 0.5795 57.95%
PPAR gamma + 0.7428 74.28%
Honey bee toxicity - 0.8220 82.20%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity + 0.8919 89.19%

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 97.96% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 97.12% 83.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 95.80% 94.42%
CHEMBL1951 P21397 Monoamine oxidase A 95.04% 91.49%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.72% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.82% 99.23%
CHEMBL3194 P02766 Transthyretin 91.95% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.55% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.83% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.98% 94.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.18% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.88% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.50% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.94% 89.34%
CHEMBL2581 P07339 Cathepsin D 84.88% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 84.09% 89.63%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.89% 97.21%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.69% 95.64%
CHEMBL4208 P20618 Proteasome component C5 82.90% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.32% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.02% 92.62%
CHEMBL1811 P34995 Prostanoid EP1 receptor 80.80% 95.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.61% 95.17%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 80.48% 87.67%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163007813
LOTUS LTS0214747
wikiData Q105274663