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[(3S,4R,5R,6R)-6-[(13-hydroxy-7,14-dimethoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-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 a29dfff5-946d-4043-96d2-9a4fee02c70a
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(3S,4R,5R,6R)-6-[(13-hydroxy-7,14-dimethoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H30O24/c1-58-31-23(49)9-15-26-27-16(41(57)64-34(26)31)10-24(32(59-2)35(27)65-40(15)56)62-42-36(66-39(55)14-7-21(47)30(52)22(48)8-14)33(63-38(54)13-5-19(45)29(51)20(46)6-13)25(11-60-42)61-37(53)12-3-17(43)28(50)18(44)4-12/h3-10,25,33,36,42-52H,11H2,1-2H3/t25-,33+,36+,42+/m0/s1
InChI Key DFYGRQMGQVVBBH-BGUOAHLNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H30O24
Molecular Weight 918.70 g/mol
Exact Mass 918.11270182 g/mol
Topological Polar Surface Area (TPSA) 371.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 2.98
H-Bond Acceptor 24
H-Bond Donor 10
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4R,5R,6R)-6-[(13-hydroxy-7,14-dimethoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-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 + 0.6163 61.63%
Caco-2 - 0.8573 85.73%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6178 61.78%
OATP2B1 inhibitior + 0.5757 57.57%
OATP1B1 inhibitior + 0.7784 77.84%
OATP1B3 inhibitior + 0.9295 92.95%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9006 90.06%
P-glycoprotein inhibitior + 0.7779 77.79%
P-glycoprotein substrate + 0.5229 52.29%
CYP3A4 substrate + 0.6480 64.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8543 85.43%
CYP3A4 inhibition - 0.7661 76.61%
CYP2C9 inhibition - 0.8829 88.29%
CYP2C19 inhibition - 0.8949 89.49%
CYP2D6 inhibition - 0.9045 90.45%
CYP1A2 inhibition - 0.8422 84.22%
CYP2C8 inhibition + 0.6400 64.00%
CYP inhibitory promiscuity - 0.8824 88.24%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7153 71.53%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9019 90.19%
Skin irritation - 0.8207 82.07%
Skin corrosion - 0.9478 94.78%
Ames mutagenesis + 0.5336 53.36%
Human Ether-a-go-go-Related Gene inhibition + 0.7964 79.64%
Micronuclear + 0.7733 77.33%
Hepatotoxicity - 0.6198 61.98%
skin sensitisation - 0.8703 87.03%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.9781 97.81%
Acute Oral Toxicity (c) III 0.7186 71.86%
Estrogen receptor binding + 0.8160 81.60%
Androgen receptor binding + 0.7488 74.88%
Thyroid receptor binding + 0.5757 57.57%
Glucocorticoid receptor binding + 0.7020 70.20%
Aromatase binding + 0.5695 56.95%
PPAR gamma + 0.7154 71.54%
Honey bee toxicity - 0.8149 81.49%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5749 57.49%
Fish aquatic toxicity + 0.8406 84.06%

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 99.70% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.11% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.62% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.67% 89.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 92.06% 83.00%
CHEMBL3194 P02766 Transthyretin 90.32% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.81% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 88.96% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.38% 99.17%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.32% 94.42%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.83% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.46% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.39% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.80% 86.33%
CHEMBL2581 P07339 Cathepsin D 83.54% 98.95%
CHEMBL2535 P11166 Glucose transporter 81.71% 98.75%
CHEMBL204 P00734 Thrombin 81.59% 96.01%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.55% 95.89%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.37% 89.34%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.55% 96.21%

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 162955918
LOTUS LTS0170270
wikiData Q105103835