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(3,4,5,16,17,18,21,22,23,36,37,38-Dodecahydroxy-8,13,26,34-tetraoxo-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.011,29.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-31-yl) 3,4,5-trihydroxybenzoate

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 a1482022-6921-4a86-a052-25aeb1d2b73a
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (3,4,5,16,17,18,21,22,23,36,37,38-dodecahydroxy-8,13,26,34-tetraoxo-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.011,29.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-31-yl) 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=C(C(=C(C(=C5)C6=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)O)O
SMILES (Isomeric) C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=C(C(=C(C(=C5)C6=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)O)O
InChI InChI=1S/C41H28O26/c42-14-1-8(2-15(43)25(14)49)36(57)67-41-35-34(65-38(59)10-4-16(44)26(50)29(53)20(10)9-3-13(40(61)66-35)24(48)32(56)23(9)47)33-19(63-41)7-62-37(58)11-5-17(45)27(51)30(54)21(11)22-12(39(60)64-33)6-18(46)28(52)31(22)55/h1-6,19,33-35,41-56H,7H2
InChI Key AXDZXGZBQRTJSG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H28O26
Molecular Weight 936.60 g/mol
Exact Mass 936.08688099 g/mol
Topological Polar Surface Area (TPSA) 444.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.65
H-Bond Acceptor 26
H-Bond Donor 15
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3,4,5,16,17,18,21,22,23,36,37,38-Dodecahydroxy-8,13,26,34-tetraoxo-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.011,29.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-31-yl) 3,4,5-trihydroxybenzoate

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 - 0.8858 88.58%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6215 62.15%
OATP2B1 inhibitior + 0.5782 57.82%
OATP1B1 inhibitior + 0.7277 72.77%
OATP1B3 inhibitior + 0.9124 91.24%
MATE1 inhibitior - 0.5600 56.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8726 87.26%
P-glycoprotein inhibitior + 0.7384 73.84%
P-glycoprotein substrate - 0.6430 64.30%
CYP3A4 substrate + 0.6296 62.96%
CYP2C9 substrate + 0.5899 58.99%
CYP2D6 substrate - 0.8607 86.07%
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 + 0.6199 61.99%
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 - 0.8577 85.77%
Skin irritation - 0.7725 77.25%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8073 80.73%
Micronuclear + 0.7933 79.33%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8273 82.73%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7696 76.96%
Acute Oral Toxicity (c) III 0.5277 52.77%
Estrogen receptor binding + 0.7616 76.16%
Androgen receptor binding + 0.7318 73.18%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.4632 46.32%
Aromatase binding - 0.5972 59.72%
PPAR gamma + 0.6971 69.71%
Honey bee toxicity - 0.7909 79.09%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
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 99.29% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.76% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.39% 86.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 91.60% 83.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.59% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.67% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.48% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.99% 95.56%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.76% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.30% 94.00%
CHEMBL3194 P02766 Transthyretin 85.87% 90.71%
CHEMBL2581 P07339 Cathepsin D 85.58% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.99% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.98% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 83.85% 91.19%
CHEMBL2535 P11166 Glucose transporter 82.93% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.42% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.85% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 80.71% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.39% 95.64%

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.
Quercus suber

Cross-Links

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PubChem 163016625
LOTUS LTS0031334
wikiData Q104920479