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3,4,5-Trihydroxy-2-[[7,8,9,12,13,14,28,29,30,33,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-34-yl]oxy]benzoic 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 45030d05-1070-4412-a0ba-ccbbeff5060f
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 3,4,5-trihydroxy-2-[[7,8,9,12,13,14,28,29,30,33,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-34-yl]oxy]benzoic acid
SMILES (Canonical) C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)OC9=C(C(=C(C=C9C(=O)O)O)O)O)O
SMILES (Isomeric) C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)OC9=C(C(=C(C=C9C(=O)O)O)O)O)O
InChI InChI=1S/C48H32O31/c49-15-1-9(2-16(50)27(15)56)43(68)79-48-41-40(77-46(71)11-4-18(52)29(58)33(62)24(11)25-12(47(72)78-41)5-19(53)30(59)34(25)63)39-22(74-48)8-73-44(69)10-3-17(51)28(57)32(61)23(10)26-13(45(70)76-39)6-21(55)38(35(26)64)75-37-14(42(66)67)7-20(54)31(60)36(37)65/h1-7,22,39-41,48-65H,8H2,(H,66,67)
InChI Key YISJQYWHGNZORC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H32O31
Molecular Weight 1104.70 g/mol
Exact Mass 1104.09275422 g/mol
Topological Polar Surface Area (TPSA) 531.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.55
H-Bond Acceptor 30
H-Bond Donor 18
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,4,5-Trihydroxy-2-[[7,8,9,12,13,14,28,29,30,33,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-34-yl]oxy]benzoic 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 - 0.8735 87.35%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6215 62.15%
OATP2B1 inhibitior - 0.5692 56.92%
OATP1B1 inhibitior + 0.7236 72.36%
OATP1B3 inhibitior + 0.9124 91.24%
MATE1 inhibitior - 0.5800 58.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7837 78.37%
P-glycoprotein inhibitior + 0.7361 73.61%
P-glycoprotein substrate - 0.6625 66.25%
CYP3A4 substrate + 0.5931 59.31%
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 + 0.7644 76.44%
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 - 0.8856 88.56%
Skin irritation - 0.7725 77.25%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6586 65.86%
Micronuclear + 0.7933 79.33%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8273 82.73%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.6700 67.00%
Acute Oral Toxicity (c) III 0.5277 52.77%
Estrogen receptor binding + 0.7446 74.46%
Androgen receptor binding + 0.7146 71.46%
Thyroid receptor binding + 0.5221 52.21%
Glucocorticoid receptor binding - 0.4856 48.56%
Aromatase binding + 0.5535 55.35%
PPAR gamma + 0.7117 71.17%
Honey bee toxicity - 0.8219 82.19%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7100 71.00%
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 97.75% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 95.71% 83.00%
CHEMBL1951 P21397 Monoamine oxidase A 94.09% 91.49%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.74% 99.15%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 92.78% 94.42%
CHEMBL230 P35354 Cyclooxygenase-2 92.08% 89.63%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.98% 99.23%
CHEMBL3194 P02766 Transthyretin 91.55% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.46% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.12% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.86% 94.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.07% 97.21%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 87.09% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.54% 95.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.94% 96.95%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.71% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.93% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 82.85% 91.19%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 82.66% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.99% 95.50%
CHEMBL2581 P07339 Cathepsin D 81.91% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.28% 96.21%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.77% 91.71%

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.
Juglans regia

Cross-Links

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PubChem 162914924
LOTUS LTS0215593
wikiData Q105349017