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[(2R,3S,4S,6S)-6-[4,10-dihydroxy-3,9-dimethoxy-6,12-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzo[c][1,5]benzodioxocin-8-yl]oxy-3,4,5-trihydroxyoxan-2-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 737654da-68cc-44e6-b19f-2f4d575ed11f
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(2R,3S,4S,6S)-6-[4,10-dihydroxy-3,9-dimethoxy-6,12-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzo[c][1,5]benzodioxocin-8-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H40O28/c1-61-35-19(65-41-29(53)27(51)25(49)21(67-41)9-63-37(57)11-3-15(43)23(47)16(44)4-11)7-13-33(31(35)55)69-40(60)14-8-20(36(62-2)32(56)34(14)70-39(13)59)66-42-30(54)28(52)26(50)22(68-42)10-64-38(58)12-5-17(45)24(48)18(46)6-12/h3-8,21-22,25-30,41-56H,9-10H2,1-2H3/t21-,22-,25-,26-,27+,28+,29-,30?,41-,42-/m1/s1
InChI Key ONZYQPWZEUUVIL-WBFIIIILSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H40O28
Molecular Weight 992.70 g/mol
Exact Mass 992.17061062 g/mol
Topological Polar Surface Area (TPSA) 444.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -1.81
H-Bond Acceptor 28
H-Bond Donor 14
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,6S)-6-[4,10-dihydroxy-3,9-dimethoxy-6,12-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzo[c][1,5]benzodioxocin-8-yl]oxy-3,4,5-trihydroxyoxan-2-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 - 0.7156 71.56%
Caco-2 - 0.8613 86.13%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5404 54.04%
OATP2B1 inhibitior - 0.8571 85.71%
OATP1B1 inhibitior + 0.6902 69.02%
OATP1B3 inhibitior + 0.9700 97.00%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8471 84.71%
P-glycoprotein inhibitior + 0.7396 73.96%
P-glycoprotein substrate - 0.7574 75.74%
CYP3A4 substrate + 0.6080 60.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8480 84.80%
CYP3A4 inhibition - 0.9287 92.87%
CYP2C9 inhibition - 0.8786 87.86%
CYP2C19 inhibition - 0.8825 88.25%
CYP2D6 inhibition - 0.9389 93.89%
CYP1A2 inhibition - 0.8994 89.94%
CYP2C8 inhibition + 0.6367 63.67%
CYP inhibitory promiscuity - 0.8678 86.78%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6810 68.10%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.8977 89.77%
Skin irritation - 0.8581 85.81%
Skin corrosion - 0.9565 95.65%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7438 74.38%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.9097 90.97%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.9236 92.36%
Acute Oral Toxicity (c) III 0.7030 70.30%
Estrogen receptor binding + 0.7636 76.36%
Androgen receptor binding + 0.6070 60.70%
Thyroid receptor binding + 0.5761 57.61%
Glucocorticoid receptor binding + 0.6483 64.83%
Aromatase binding + 0.6011 60.11%
PPAR gamma + 0.7447 74.47%
Honey bee toxicity - 0.8898 88.98%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6749 67.49%
Fish aquatic toxicity + 0.8396 83.96%

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 99.11% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.71% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.15% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.09% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.70% 99.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 91.82% 83.00%
CHEMBL2581 P07339 Cathepsin D 91.39% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.68% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 88.48% 94.73%
CHEMBL2535 P11166 Glucose transporter 87.89% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.44% 89.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 85.52% 95.64%
CHEMBL1951 P21397 Monoamine oxidase A 85.43% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.07% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.60% 99.23%
CHEMBL5255 O00206 Toll-like receptor 4 82.16% 92.50%
CHEMBL4208 P20618 Proteasome component C5 82.04% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.41% 92.62%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.61% 95.83%

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.
Ardisia japonica

Cross-Links

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PubChem 163186884
LOTUS LTS0156658
wikiData Q105195249