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[7,8,8,12,13-Pentahydroxy-3,6,16-trioxo-19,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-21-yl]methyl 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 514bf398-bfa1-4e70-b741-8db3f74691c6
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [7,8,8,12,13-pentahydroxy-3,6,16-trioxo-19,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-21-yl]methyl 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
SMILES (Isomeric) C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
InChI InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)62-9-22-30-32(65-35(55)11-3-17(44)27(51)18(45)4-11)33(39(63-22)67-36(56)12-5-19(46)28(52)20(47)6-12)66-37(57)13-7-21(48)29(53)31-24(13)25-14(38(58)64-30)8-23(49)41(61,68-31)40(25,59)60/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2
InChI Key RQMVACIXWSCSOV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H30O27
Molecular Weight 954.70 g/mol
Exact Mass 954.09744568 g/mol
Topological Polar Surface Area (TPSA) 450.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -1.08
H-Bond Acceptor 27
H-Bond Donor 14
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [7,8,8,12,13-Pentahydroxy-3,6,16-trioxo-19,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-21-yl]methyl 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 + 0.6858 68.58%
Caco-2 - 0.8774 87.74%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6760 67.60%
OATP2B1 inhibitior - 0.8520 85.20%
OATP1B1 inhibitior - 0.3688 36.88%
OATP1B3 inhibitior + 0.9169 91.69%
MATE1 inhibitior - 0.5800 58.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9000 90.00%
P-glycoprotein inhibitior + 0.7499 74.99%
P-glycoprotein substrate - 0.5211 52.11%
CYP3A4 substrate + 0.6869 68.69%
CYP2C9 substrate - 0.7979 79.79%
CYP2D6 substrate - 0.8687 86.87%
CYP3A4 inhibition - 0.8193 81.93%
CYP2C9 inhibition - 0.5841 58.41%
CYP2C19 inhibition - 0.5831 58.31%
CYP2D6 inhibition - 0.8600 86.00%
CYP1A2 inhibition - 0.8308 83.08%
CYP2C8 inhibition + 0.7003 70.03%
CYP inhibitory promiscuity - 0.7188 71.88%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6547 65.47%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.8938 89.38%
Skin irritation - 0.7511 75.11%
Skin corrosion - 0.9409 94.09%
Ames mutagenesis + 0.5209 52.09%
Human Ether-a-go-go-Related Gene inhibition - 0.3756 37.56%
Micronuclear + 0.7192 71.92%
Hepatotoxicity - 0.7123 71.23%
skin sensitisation - 0.7452 74.52%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9067 90.67%
Acute Oral Toxicity (c) III 0.5020 50.20%
Estrogen receptor binding + 0.7661 76.61%
Androgen receptor binding + 0.7729 77.29%
Thyroid receptor binding + 0.5332 53.32%
Glucocorticoid receptor binding + 0.5933 59.33%
Aromatase binding + 0.5549 55.49%
PPAR gamma + 0.7404 74.04%
Honey bee toxicity - 0.7796 77.96%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9717 97.17%

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 99.59% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.96% 91.49%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.86% 95.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 96.32% 83.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.49% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.95% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.06% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.76% 96.09%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.55% 94.42%
CHEMBL2581 P07339 Cathepsin D 85.50% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 85.17% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.93% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 83.71% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.26% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.07% 95.56%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.96% 95.64%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.74% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 81.23% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.07% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.93% 92.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.20% 99.15%

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.
Mallotus japonicus

Cross-Links

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PubChem 4257671
LOTUS LTS0059680
wikiData Q105243429