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5,7-Dihydroxy-8-[2-hydroxy-5-[5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenyl]-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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 4c53d920-b1e3-47f0-9849-466178f950ad
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 5,7-dihydroxy-8-[2-hydroxy-5-[5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenyl]-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H38O20/c43-13-29-34(51)36(53)38(55)41(61-29)57-17-4-1-15(2-5-17)26-12-25(50)33-23(48)10-22(47)31(40(33)60-26)19-7-16(3-6-20(19)45)27-11-24(49)32-21(46)8-18(9-28(32)59-27)58-42-39(56)37(54)35(52)30(14-44)62-42/h1-12,29-30,34-39,41-48,51-56H,13-14H2
InChI Key DWHDQHPHIGVYHP-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H38O20
Molecular Weight 862.70 g/mol
Exact Mass 862.19564360 g/mol
Topological Polar Surface Area (TPSA) 332.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 0.08
H-Bond Acceptor 20
H-Bond Donor 12
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5,7-Dihydroxy-8-[2-hydroxy-5-[5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenyl]-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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 - 0.6788 67.88%
Caco-2 - 0.8780 87.80%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5329 53.29%
OATP2B1 inhibitior - 0.5620 56.20%
OATP1B1 inhibitior + 0.8406 84.06%
OATP1B3 inhibitior + 0.9724 97.24%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9322 93.22%
P-glycoprotein inhibitior + 0.7257 72.57%
P-glycoprotein substrate - 0.6246 62.46%
CYP3A4 substrate + 0.6465 64.65%
CYP2C9 substrate - 0.6762 67.62%
CYP2D6 substrate - 0.8575 85.75%
CYP3A4 inhibition - 0.9365 93.65%
CYP2C9 inhibition - 0.9171 91.71%
CYP2C19 inhibition - 0.9032 90.32%
CYP2D6 inhibition - 0.9596 95.96%
CYP1A2 inhibition - 0.9320 93.20%
CYP2C8 inhibition + 0.7892 78.92%
CYP inhibitory promiscuity - 0.8607 86.07%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6966 69.66%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9003 90.03%
Skin irritation - 0.8466 84.66%
Skin corrosion - 0.9636 96.36%
Ames mutagenesis + 0.5836 58.36%
Human Ether-a-go-go-Related Gene inhibition + 0.7197 71.97%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9177 91.77%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7816 78.16%
Acute Oral Toxicity (c) IV 0.5235 52.35%
Estrogen receptor binding + 0.7207 72.07%
Androgen receptor binding + 0.7222 72.22%
Thyroid receptor binding + 0.5737 57.37%
Glucocorticoid receptor binding + 0.6140 61.40%
Aromatase binding + 0.5287 52.87%
PPAR gamma + 0.7247 72.47%
Honey bee toxicity - 0.6433 64.33%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6150 61.50%
Fish aquatic toxicity + 0.8498 84.98%

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%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 97.97% 99.15%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 97.07% 96.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.74% 89.00%
CHEMBL2581 P07339 Cathepsin D 96.73% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 96.73% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.67% 94.00%
CHEMBL242 Q92731 Estrogen receptor beta 95.91% 98.35%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 94.51% 86.92%
CHEMBL3194 P02766 Transthyretin 93.94% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.62% 97.09%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 91.41% 83.57%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 89.07% 95.78%
CHEMBL3401 O75469 Pregnane X receptor 87.87% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.62% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.20% 91.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.84% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.37% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.75% 95.89%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 82.15% 89.23%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.05% 97.28%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.97% 90.71%
CHEMBL4208 P20618 Proteasome component C5 81.80% 90.00%
CHEMBL1811 P34995 Prostanoid EP1 receptor 81.46% 95.71%

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.
There are no matching plants.

Cross-Links

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PubChem 162908182
LOTUS LTS0032289
wikiData Q104169832