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[8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 4-hydroxy-3,5-dimethoxybenzoate

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 35988226-d97d-4339-9848-68ed45e8f3cf
Taxonomy Phenylpropanoids and polyketides > Tannins > Complex tannins
IUPAC Name [8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 4-hydroxy-3,5-dimethoxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H44O19/c1-17-36(53)38(55)39(56)45(60-17)64-43-35(33-27(51)13-22(47)14-29(33)61-41(43)18-4-7-21(46)8-5-18)34-28(52)16-25(49)23-15-32(40(63-42(23)34)19-6-9-24(48)26(50)10-19)62-44(57)20-11-30(58-2)37(54)31(12-20)59-3/h4-14,16-17,32,35-36,38-41,43,45-56H,15H2,1-3H3
InChI Key XBTJDIMYLZJUFV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H44O19
Molecular Weight 888.80 g/mol
Exact Mass 888.24767917 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.73
H-Bond Acceptor 19
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 [8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 4-hydroxy-3,5-dimethoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8020 80.20%
Caco-2 - 0.8772 87.72%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6235 62.35%
OATP2B1 inhibitior + 0.5669 56.69%
OATP1B1 inhibitior + 0.7996 79.96%
OATP1B3 inhibitior + 0.8305 83.05%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9082 90.82%
P-glycoprotein inhibitior + 0.7050 70.50%
P-glycoprotein substrate + 0.6573 65.73%
CYP3A4 substrate + 0.7232 72.32%
CYP2C9 substrate - 0.8041 80.41%
CYP2D6 substrate - 0.8351 83.51%
CYP3A4 inhibition - 0.8527 85.27%
CYP2C9 inhibition - 0.9715 97.15%
CYP2C19 inhibition - 0.9190 91.90%
CYP2D6 inhibition - 0.9321 93.21%
CYP1A2 inhibition - 0.8947 89.47%
CYP2C8 inhibition + 0.8448 84.48%
CYP inhibitory promiscuity - 0.8251 82.51%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5662 56.62%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9058 90.58%
Skin irritation - 0.7718 77.18%
Skin corrosion - 0.9528 95.28%
Ames mutagenesis + 0.5763 57.63%
Human Ether-a-go-go-Related Gene inhibition + 0.8143 81.43%
Micronuclear + 0.8359 83.59%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.9257 92.57%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8199 81.99%
Acute Oral Toxicity (c) III 0.5096 50.96%
Estrogen receptor binding + 0.8547 85.47%
Androgen receptor binding + 0.7145 71.45%
Thyroid receptor binding + 0.6080 60.80%
Glucocorticoid receptor binding + 0.7104 71.04%
Aromatase binding - 0.4924 49.24%
PPAR gamma + 0.7547 75.47%
Honey bee toxicity - 0.6821 68.21%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5245 52.45%
Fish aquatic toxicity + 0.8626 86.26%

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 99.52% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.00% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.93% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.39% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.52% 89.00%
CHEMBL4208 P20618 Proteasome component C5 93.59% 90.00%
CHEMBL3194 P02766 Transthyretin 93.31% 90.71%
CHEMBL2535 P11166 Glucose transporter 92.73% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.36% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.75% 97.36%
CHEMBL2581 P07339 Cathepsin D 91.64% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.58% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.23% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.01% 94.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 86.88% 97.53%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.16% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.04% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.37% 97.33%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.22% 82.38%
CHEMBL3401 O75469 Pregnane X receptor 82.49% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.30% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.17% 96.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 81.16% 97.31%

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.
Joannesia princeps

Cross-Links

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PubChem 162911916
LOTUS LTS0089535
wikiData Q105324669