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[(3S,4R,5R,6R)-6-[(7,13-dihydroxy-14-methoxy-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 438e0a02-5258-45d7-a1e0-acc715fea0b3
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(3S,4R,5R,6R)-6-[(7,13-dihydroxy-14-methoxy-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/C41H28O24/c1-58-31-22(48)8-14-26-25-15(40(57)64-34(26)31)9-23(30(52)33(25)63-39(14)56)61-41-35(65-38(55)13-6-20(46)29(51)21(47)7-13)32(62-37(54)12-4-18(44)28(50)19(45)5-12)24(10-59-41)60-36(53)11-2-16(42)27(49)17(43)3-11/h2-9,24,32,35,41-52H,10H2,1H3/t24-,32+,35+,41+/m0/s1
InChI Key BAHXVCBAOSWGEE-UXGAODDKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H28O24
Molecular Weight 904.60 g/mol
Exact Mass 904.09705176 g/mol
Topological Polar Surface Area (TPSA) 382.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.67
H-Bond Acceptor 24
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4R,5R,6R)-6-[(7,13-dihydroxy-14-methoxy-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 + 0.6571 65.71%
Caco-2 - 0.8660 86.60%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6192 61.92%
OATP2B1 inhibitior - 0.5680 56.80%
OATP1B1 inhibitior + 0.7782 77.82%
OATP1B3 inhibitior + 0.9636 96.36%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7456 74.56%
P-glycoprotein inhibitior + 0.7563 75.63%
P-glycoprotein substrate + 0.5280 52.80%
CYP3A4 substrate + 0.6513 65.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8543 85.43%
CYP3A4 inhibition - 0.8355 83.55%
CYP2C9 inhibition - 0.8820 88.20%
CYP2C19 inhibition - 0.8820 88.20%
CYP2D6 inhibition - 0.9288 92.88%
CYP1A2 inhibition - 0.7662 76.62%
CYP2C8 inhibition + 0.6527 65.27%
CYP inhibitory promiscuity - 0.8869 88.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6683 66.83%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9008 90.08%
Skin irritation - 0.7972 79.72%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis + 0.5536 55.36%
Human Ether-a-go-go-Related Gene inhibition + 0.8084 80.84%
Micronuclear + 0.7733 77.33%
Hepatotoxicity - 0.6020 60.20%
skin sensitisation - 0.8754 87.54%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.9797 97.97%
Acute Oral Toxicity (c) III 0.7355 73.55%
Estrogen receptor binding + 0.7784 77.84%
Androgen receptor binding + 0.7454 74.54%
Thyroid receptor binding + 0.5310 53.10%
Glucocorticoid receptor binding + 0.6272 62.72%
Aromatase binding + 0.5236 52.36%
PPAR gamma + 0.6727 67.27%
Honey bee toxicity - 0.8009 80.09%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5649 56.49%
Fish aquatic toxicity + 0.8074 80.74%

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 99.63% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.59% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 95.79% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.95% 89.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 92.06% 83.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.21% 92.94%
CHEMBL3194 P02766 Transthyretin 90.16% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.22% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.47% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 88.09% 91.19%
CHEMBL2581 P07339 Cathepsin D 87.22% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.97% 95.56%
CHEMBL204 P00734 Thrombin 86.46% 96.01%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.39% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.34% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.48% 96.21%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.25% 94.42%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.25% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.17% 95.17%
CHEMBL2535 P11166 Glucose transporter 80.90% 98.75%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 80.59% 98.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.12% 89.34%

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.
There are no matching plants.

Cross-Links

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PubChem 162817375
LOTUS LTS0061930
wikiData Q105100406