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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]-5,7-dihydroxy-2-(4-hydroxyphenyl)-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 ef420c23-4520-4495-a869-d96a73f48bdb
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
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]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-hydroxy-3-methoxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H42O17/c1-18-36(52)37(53)38(54)44(57-18)61-42-35(33-28(50)14-24(47)15-31(33)58-40(42)20-5-10-23(46)11-6-20)34-29(51)17-27(49)25-16-32(39(60-41(25)34)19-3-8-22(45)9-4-19)59-43(55)21-7-12-26(48)30(13-21)56-2/h3-15,17-18,32,35-40,42,44-54H,16H2,1-2H3
InChI Key VGPUQZJVTUJREV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H42O17
Molecular Weight 842.80 g/mol
Exact Mass 842.24219987 g/mol
Topological Polar Surface Area (TPSA) 275.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.01
H-Bond Acceptor 17
H-Bond Donor 10
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]-5,7-dihydroxy-2-(4-hydroxyphenyl)-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 - 0.8840 88.40%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6577 65.77%
OATP2B1 inhibitior - 0.5706 57.06%
OATP1B1 inhibitior + 0.8087 80.87%
OATP1B3 inhibitior + 0.8759 87.59%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9383 93.83%
P-glycoprotein inhibitior + 0.6848 68.48%
P-glycoprotein substrate + 0.6292 62.92%
CYP3A4 substrate + 0.7116 71.16%
CYP2C9 substrate - 0.8045 80.45%
CYP2D6 substrate - 0.8320 83.20%
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 + 0.8423 84.23%
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 - 0.9084 90.84%
Skin irritation - 0.7412 74.12%
Skin corrosion - 0.9421 94.21%
Ames mutagenesis + 0.5163 51.63%
Human Ether-a-go-go-Related Gene inhibition + 0.8591 85.91%
Micronuclear + 0.8759 87.59%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.9168 91.68%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6461 64.61%
Acute Oral Toxicity (c) III 0.5376 53.76%
Estrogen receptor binding + 0.8583 85.83%
Androgen receptor binding + 0.7289 72.89%
Thyroid receptor binding + 0.6184 61.84%
Glucocorticoid receptor binding + 0.7039 70.39%
Aromatase binding - 0.5246 52.46%
PPAR gamma + 0.7548 75.48%
Honey bee toxicity - 0.7138 71.38%
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 99.11% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.91% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.92% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 95.37% 91.49%
CHEMBL4208 P20618 Proteasome component C5 94.75% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.69% 89.00%
CHEMBL2535 P11166 Glucose transporter 94.13% 98.75%
CHEMBL3194 P02766 Transthyretin 94.00% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.80% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.38% 97.36%
CHEMBL2581 P07339 Cathepsin D 90.80% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.53% 95.56%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 88.48% 97.31%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.36% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.26% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.12% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.25% 99.23%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.68% 82.38%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.75% 97.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.71% 92.94%
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 162998777
LOTUS LTS0096812
wikiData Q105285953