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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-methoxybenzoate

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 21b125d7-52a3-4cfa-9527-3fad38f6345f
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-methoxybenzoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C3=C(C=C(C=C3OC2C4=CC=C(C=C4)O)O)O)C5=C(C=C(C6=C5OC(C(C6)OC(=O)C7=CC(=C(C=C7)O)OC)C8=CC(=C(C=C8)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C3=C(C=C(C=C3OC2C4=CC=C(C=C4)O)O)O)C5=C(C=C(C6=C5OC(C(C6)OC(=O)C7=CC(=C(C=C7)O)OC)C8=CC(=C(C=C8)O)O)O)O)O)O)O
InChI InChI=1S/C44H42O18/c1-17-36(53)37(54)38(55)44(58-17)62-42-35(33-28(51)13-22(46)14-31(33)59-40(42)18-3-7-21(45)8-4-18)34-29(52)16-26(49)23-15-32(60-43(56)20-6-10-25(48)30(12-20)57-2)39(61-41(23)34)19-5-9-24(47)27(50)11-19/h3-14,16-17,32,35-40,42,44-55H,15H2,1-2H3
InChI Key WOHNSGMEHDFINH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H42O18
Molecular Weight 858.80 g/mol
Exact Mass 858.23711449 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.72
H-Bond Acceptor 18
H-Bond Donor 11
Rotatable Bonds 8

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-methoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8076 80.76%
Caco-2 - 0.8856 88.56%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6577 65.77%
OATP2B1 inhibitior - 0.5697 56.97%
OATP1B1 inhibitior + 0.8329 83.29%
OATP1B3 inhibitior + 0.8759 87.59%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9224 92.24%
P-glycoprotein inhibitior + 0.6796 67.96%
P-glycoprotein substrate + 0.6377 63.77%
CYP3A4 substrate + 0.7184 71.84%
CYP2C9 substrate - 0.8041 80.41%
CYP2D6 substrate - 0.8351 83.51%
CYP3A4 inhibition - 0.7332 73.32%
CYP2C9 inhibition - 0.9306 93.06%
CYP2C19 inhibition - 0.8349 83.49%
CYP2D6 inhibition - 0.9108 91.08%
CYP1A2 inhibition - 0.8591 85.91%
CYP2C8 inhibition + 0.8557 85.57%
CYP inhibitory promiscuity - 0.7983 79.83%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6125 61.25%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9077 90.77%
Skin irritation - 0.7412 74.12%
Skin corrosion - 0.9421 94.21%
Ames mutagenesis + 0.5363 53.63%
Human Ether-a-go-go-Related Gene inhibition + 0.8483 84.83%
Micronuclear + 0.8759 87.59%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.9168 91.68%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7225 72.25%
Acute Oral Toxicity (c) III 0.5376 53.76%
Estrogen receptor binding + 0.8595 85.95%
Androgen receptor binding + 0.7185 71.85%
Thyroid receptor binding + 0.5990 59.90%
Glucocorticoid receptor binding + 0.6949 69.49%
Aromatase binding - 0.5147 51.47%
PPAR gamma + 0.7541 75.41%
Honey bee toxicity - 0.6855 68.55%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8544 85.44%

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 99.33% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.07% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.69% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.92% 86.33%
CHEMBL4208 P20618 Proteasome component C5 95.03% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.69% 89.00%
CHEMBL3194 P02766 Transthyretin 94.41% 90.71%
CHEMBL2535 P11166 Glucose transporter 94.13% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.80% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.53% 97.36%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 91.21% 97.31%
CHEMBL2581 P07339 Cathepsin D 89.60% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.53% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.35% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.26% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.11% 82.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.01% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.93% 94.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.75% 97.33%
CHEMBL340 P08684 Cytochrome P450 3A4 80.92% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.82% 90.71%
CHEMBL3820 P35557 Hexokinase type IV 80.56% 91.96%

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 162901993
LOTUS LTS0093977
wikiData Q105309511