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3-[5-[[3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-11,13-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-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic 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 99da654f-586b-4f18-aa80-d5ac6dd34146
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 3-[5-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-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-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H34O31/c49-17-2-12(3-18(50)30(17)57)43(68)77-40-39-26(10-73-45(70)14-7-22(54)33(60)36(63)27(14)28-15(46(71)76-39)8-23(55)34(61)37(28)64)75-48(79-44(69)13-4-19(51)31(58)20(52)5-13)41(40)78-47(72)16-9-25(35(62)38(65)29(16)56)74-24-6-11(42(66)67)1-21(53)32(24)59/h1-9,26,39-41,48-65H,10H2,(H,66,67)
InChI Key NGSANHZFQCTDGD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H34O31
Molecular Weight 1106.80 g/mol
Exact Mass 1106.10840428 g/mol
Topological Polar Surface Area (TPSA) 531.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 2.57
H-Bond Acceptor 30
H-Bond Donor 18
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[5-[[3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-11,13-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-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic 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 - 0.8756 87.56%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.6215 62.15%
OATP2B1 inhibitior - 0.5695 56.95%
OATP1B1 inhibitior + 0.7655 76.55%
OATP1B3 inhibitior + 0.9124 91.24%
MATE1 inhibitior - 0.6200 62.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8460 84.60%
P-glycoprotein inhibitior + 0.7388 73.88%
P-glycoprotein substrate - 0.5288 52.88%
CYP3A4 substrate + 0.6438 64.38%
CYP2C9 substrate - 0.6091 60.91%
CYP2D6 substrate - 0.8776 87.76%
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 + 0.7769 77.69%
CYP inhibitory promiscuity - 0.9047 90.47%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6996 69.96%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8880 88.80%
Skin irritation - 0.7725 77.25%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis - 0.6164 61.64%
Human Ether-a-go-go-Related Gene inhibition + 0.6666 66.66%
Micronuclear + 0.7933 79.33%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8273 82.73%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7876 78.76%
Acute Oral Toxicity (c) III 0.5277 52.77%
Estrogen receptor binding + 0.7541 75.41%
Androgen receptor binding + 0.7334 73.34%
Thyroid receptor binding + 0.5312 53.12%
Glucocorticoid receptor binding - 0.4895 48.95%
Aromatase binding + 0.5421 54.21%
PPAR gamma + 0.7287 72.87%
Honey bee toxicity - 0.7856 78.56%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7500 75.00%
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 97.93% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 96.47% 83.00%
CHEMBL3194 P02766 Transthyretin 96.35% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 95.37% 91.49%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.66% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.55% 86.33%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 92.31% 94.42%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.66% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.28% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.81% 99.23%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.38% 95.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.16% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.99% 85.14%
CHEMBL2581 P07339 Cathepsin D 87.40% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.17% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.04% 94.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.00% 96.00%
CHEMBL4208 P20618 Proteasome component C5 86.80% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.63% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.28% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.96% 93.40%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.94% 89.34%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.40% 96.21%
CHEMBL340 P08684 Cytochrome P450 3A4 83.95% 91.19%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.66% 97.21%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.63% 83.57%
CHEMBL5255 O00206 Toll-like receptor 4 81.58% 92.50%
CHEMBL3401 O75469 Pregnane X receptor 80.43% 94.73%

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 162948964
LOTUS LTS0035177
wikiData Q105179134