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[(10R,11R,13R,14R,15S)-11-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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 77117ff8-2897-4416-a53d-14229404b52c
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(10R,11R,13R,14R,15S)-11-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H30O20/c39-18-5-1-14(9-20(18)41)3-7-25(45)54-13-24-31(49)34-35(38(55-24)56-26(46)8-4-15-2-6-19(40)21(42)10-15)58-37(53)17-12-23(44)30(48)33(51)28(17)27-16(36(52)57-34)11-22(43)29(47)32(27)50/h1-12,24,31,34-35,38-44,47-51H,13H2/b7-3+,8-4+/t24-,31-,34+,35-,38-/m1/s1
InChI Key XEDXDAAPCYWVHV-AWIRSGQASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H30O20
Molecular Weight 806.60 g/mol
Exact Mass 806.13304334 g/mol
Topological Polar Surface Area (TPSA) 337.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.07
H-Bond Acceptor 20
H-Bond Donor 11
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(10R,11R,13R,14R,15S)-11-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6630 66.30%
Caco-2 - 0.8887 88.87%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5300 53.00%
OATP2B1 inhibitior - 0.7070 70.70%
OATP1B1 inhibitior + 0.8043 80.43%
OATP1B3 inhibitior + 0.9163 91.63%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8202 82.02%
P-glycoprotein inhibitior + 0.7344 73.44%
P-glycoprotein substrate - 0.8105 81.05%
CYP3A4 substrate + 0.6247 62.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8572 85.72%
CYP3A4 inhibition - 0.8384 83.84%
CYP2C9 inhibition - 0.8693 86.93%
CYP2C19 inhibition - 0.7767 77.67%
CYP2D6 inhibition - 0.9380 93.80%
CYP1A2 inhibition - 0.9122 91.22%
CYP2C8 inhibition + 0.6680 66.80%
CYP inhibitory promiscuity - 0.8442 84.42%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6930 69.30%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.8846 88.46%
Skin irritation - 0.7915 79.15%
Skin corrosion - 0.9559 95.59%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7180 71.80%
Micronuclear + 0.7092 70.92%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.7796 77.96%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9325 93.25%
Acute Oral Toxicity (c) III 0.4789 47.89%
Estrogen receptor binding + 0.7279 72.79%
Androgen receptor binding + 0.7938 79.38%
Thyroid receptor binding + 0.5243 52.43%
Glucocorticoid receptor binding + 0.5411 54.11%
Aromatase binding - 0.5554 55.54%
PPAR gamma + 0.6876 68.76%
Honey bee toxicity - 0.7921 79.21%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9575 95.75%

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 99.86% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.66% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.02% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.45% 89.00%
CHEMBL3194 P02766 Transthyretin 93.99% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.16% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.24% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.16% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 90.88% 94.73%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 90.04% 80.78%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 87.03% 95.64%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.43% 83.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.31% 99.17%
CHEMBL2581 P07339 Cathepsin D 86.11% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.31% 95.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.35% 96.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.18% 91.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.41% 97.21%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.96% 89.34%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.24% 86.92%
CHEMBL4208 P20618 Proteasome component C5 80.52% 90.00%

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 163190774
LOTUS LTS0014185
wikiData Q105326288