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8-[5-(5,7-Dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-2-[3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-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 b01ff957-e2b9-43d6-830a-596adc64ea5c
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-2-[3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H26O18/c46-18-8-23(49)39-27(53)11-33(62-35(39)9-18)16-4-20(43(59)31(57)6-16)38-24(50)10-25(51)40-28(54)12-34(63-45(38)40)17-3-19(42(58)30(56)7-17)37-26(52)14-36-41(44(37)60)29(55)13-32(61-36)15-1-2-21(47)22(48)5-15/h1-14,46-52,56-60H
InChI Key BQGQFLPFTCDLPF-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H26O18
Molecular Weight 854.70 g/mol
Exact Mass 854.11191398 g/mol
Topological Polar Surface Area (TPSA) 322.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.81
H-Bond Acceptor 18
H-Bond Donor 12
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-[5-(5,7-Dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-2-[3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-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 + 0.8150 81.50%
Caco-2 - 0.8702 87.02%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6193 61.93%
OATP2B1 inhibitior + 0.7185 71.85%
OATP1B1 inhibitior + 0.7973 79.73%
OATP1B3 inhibitior + 0.9836 98.36%
MATE1 inhibitior + 0.6600 66.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8768 87.68%
P-glycoprotein inhibitior + 0.7219 72.19%
P-glycoprotein substrate - 0.6295 62.95%
CYP3A4 substrate + 0.6362 63.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8553 85.53%
CYP3A4 inhibition + 0.5291 52.91%
CYP2C9 inhibition + 0.5136 51.36%
CYP2C19 inhibition - 0.8558 85.58%
CYP2D6 inhibition - 0.9431 94.31%
CYP1A2 inhibition + 0.7008 70.08%
CYP2C8 inhibition + 0.9149 91.49%
CYP inhibitory promiscuity - 0.7149 71.49%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7279 72.79%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.8779 87.79%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9174 91.74%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6866 68.66%
Micronuclear + 0.9000 90.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8223 82.23%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7123 71.23%
Acute Oral Toxicity (c) II 0.6981 69.81%
Estrogen receptor binding + 0.7296 72.96%
Androgen receptor binding + 0.9081 90.81%
Thyroid receptor binding + 0.5689 56.89%
Glucocorticoid receptor binding + 0.5818 58.18%
Aromatase binding + 0.5437 54.37%
PPAR gamma + 0.7307 73.07%
Honey bee toxicity - 0.6503 65.03%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9201 92.01%

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 99.72% 91.11%
CHEMBL3194 P02766 Transthyretin 97.83% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 97.82% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.02% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.66% 99.15%
CHEMBL242 Q92731 Estrogen receptor beta 96.50% 98.35%
CHEMBL2581 P07339 Cathepsin D 94.64% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.68% 94.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 92.50% 91.38%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 91.52% 95.64%
CHEMBL308 P06493 Cyclin-dependent kinase 1 91.05% 91.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.51% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.20% 96.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.16% 90.71%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.88% 85.11%
CHEMBL1929 P47989 Xanthine dehydrogenase 86.79% 96.12%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 86.06% 98.11%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.96% 91.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.81% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.99% 86.33%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.26% 95.78%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 82.47% 85.00%
CHEMBL3401 O75469 Pregnane X receptor 82.22% 94.73%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.85% 97.28%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 80.63% 89.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.62% 94.45%
CHEMBL1978 P11511 Cytochrome P450 19A1 80.00% 91.76%

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.
Aulacomnium palustre

Cross-Links

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PubChem 16178915
LOTUS LTS0046539
wikiData Q104944332