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8-[5,7-Dihydroxy-4-oxo-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

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 55d50a41-a409-4852-8165-d1c4c46e4dcb
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 8-[5,7-dihydroxy-4-oxo-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H28O15/c37-13-26-31(45)32(46)33(47)36(51-26)48-17-7-3-15(4-8-17)25-12-23(44)28-19(40)10-21(42)30(35(28)50-25)29-20(41)9-18(39)27-22(43)11-24(49-34(27)29)14-1-5-16(38)6-2-14/h1-12,26,31-33,36-42,45-47H,13H2
InChI Key MUFUVMYIRUNKIB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H28O15
Molecular Weight 700.60 g/mol
Exact Mass 700.14282018 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.61
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-[5,7-Dihydroxy-4-oxo-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6249 62.49%
Caco-2 - 0.9031 90.31%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.5589 55.89%
OATP2B1 inhibitior - 0.5589 55.89%
OATP1B1 inhibitior + 0.8876 88.76%
OATP1B3 inhibitior + 0.9680 96.80%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7241 72.41%
P-glycoprotein inhibitior + 0.6784 67.84%
P-glycoprotein substrate - 0.8205 82.05%
CYP3A4 substrate + 0.6073 60.73%
CYP2C9 substrate - 0.6762 67.62%
CYP2D6 substrate - 0.8575 85.75%
CYP3A4 inhibition - 0.9184 91.84%
CYP2C9 inhibition - 0.9174 91.74%
CYP2C19 inhibition - 0.9299 92.99%
CYP2D6 inhibition - 0.9641 96.41%
CYP1A2 inhibition - 0.9320 93.20%
CYP2C8 inhibition + 0.7283 72.83%
CYP inhibitory promiscuity - 0.8782 87.82%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7263 72.63%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9007 90.07%
Skin irritation - 0.8274 82.74%
Skin corrosion - 0.9638 96.38%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6836 68.36%
Micronuclear + 0.6633 66.33%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.9201 92.01%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7374 73.74%
Acute Oral Toxicity (c) IV 0.4205 42.05%
Estrogen receptor binding + 0.7474 74.74%
Androgen receptor binding + 0.8065 80.65%
Thyroid receptor binding + 0.5386 53.86%
Glucocorticoid receptor binding + 0.5668 56.68%
Aromatase binding - 0.5458 54.58%
PPAR gamma + 0.6715 67.15%
Honey bee toxicity - 0.6922 69.22%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6650 66.50%
Fish aquatic toxicity + 0.8695 86.95%

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 99.50% 91.11%
CHEMBL242 Q92731 Estrogen receptor beta 97.49% 98.35%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.63% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.13% 99.15%
CHEMBL2581 P07339 Cathepsin D 95.33% 98.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 94.41% 86.92%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.10% 96.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.98% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.66% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.86% 99.17%
CHEMBL3194 P02766 Transthyretin 89.58% 90.71%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.08% 91.71%
CHEMBL3401 O75469 Pregnane X receptor 88.80% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.17% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.03% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.71% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.47% 95.56%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.31% 95.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.68% 95.89%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.99% 83.57%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 81.10% 89.23%
CHEMBL4208 P20618 Proteasome component C5 80.93% 90.00%
CHEMBL1951 P21397 Monoamine oxidase A 80.62% 91.49%

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.
Juniperus communis var. depressa

Cross-Links

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PubChem 163071885
LOTUS LTS0114544
wikiData Q105172312