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8-[5-(5,7-Dihydroxy-4-oxochromen-3-yl)-2,3-dihydroxyphenyl]-2-(3,4-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 e948304f-f73a-47e0-89be-ecd9e24d2c85
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones
IUPAC Name 8-[5-(5,7-dihydroxy-4-oxochromen-3-yl)-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H18O12/c31-13-6-18(34)27-24(7-13)41-10-15(29(27)40)12-3-14(28(39)22(38)5-12)25-19(35)8-20(36)26-21(37)9-23(42-30(25)26)11-1-2-16(32)17(33)4-11/h1-10,31-36,38-39H
InChI Key XXYZWVBUFOJKQS-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H18O12
Molecular Weight 570.50 g/mol
Exact Mass 570.07982601 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.55
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 3

Synonyms

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4H-1-Benzopyran-4-one,8-[5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl)-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-

2D Structure

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2D Structure of 8-[5-(5,7-Dihydroxy-4-oxochromen-3-yl)-2,3-dihydroxyphenyl]-2-(3,4-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 - 0.8941 89.41%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6193 61.93%
OATP2B1 inhibitior + 0.5829 58.29%
OATP1B1 inhibitior + 0.8532 85.32%
OATP1B3 inhibitior + 0.9836 98.36%
MATE1 inhibitior + 0.6600 66.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6763 67.63%
P-glycoprotein inhibitior - 0.4739 47.39%
P-glycoprotein substrate - 0.6392 63.92%
CYP3A4 substrate + 0.6449 64.49%
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 + 0.9139 91.39%
CYP inhibitory promiscuity - 0.7149 71.49%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7279 72.79%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.7019 70.19%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9174 91.74%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8272 82.72%
Micronuclear + 0.9000 90.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8223 82.23%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.5649 56.49%
Acute Oral Toxicity (c) II 0.6981 69.81%
Estrogen receptor binding + 0.8353 83.53%
Androgen receptor binding + 0.9302 93.02%
Thyroid receptor binding + 0.5309 53.09%
Glucocorticoid receptor binding + 0.7305 73.05%
Aromatase binding + 0.5335 53.35%
PPAR gamma + 0.8100 81.00%
Honey bee toxicity - 0.7002 70.02%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5100 51.00%
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 99.60% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.40% 89.00%
CHEMBL3194 P02766 Transthyretin 97.17% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.09% 99.15%
CHEMBL2581 P07339 Cathepsin D 95.20% 98.95%
CHEMBL242 Q92731 Estrogen receptor beta 94.24% 98.35%
CHEMBL3038469 P24941 CDK2/Cyclin A 93.80% 91.38%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 93.35% 95.64%
CHEMBL1951 P21397 Monoamine oxidase A 92.95% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.09% 94.00%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 89.71% 98.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.86% 95.56%
CHEMBL308 P06493 Cyclin-dependent kinase 1 87.42% 91.73%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.39% 96.21%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.88% 85.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.61% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.85% 99.23%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.57% 91.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.82% 90.71%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 84.61% 93.65%
CHEMBL2002 P12268 Inosine-5'-monophosphate dehydrogenase 2 84.43% 98.21%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.02% 97.28%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 83.72% 85.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.54% 94.45%
CHEMBL1929 P47989 Xanthine dehydrogenase 82.31% 96.12%
CHEMBL4208 P20618 Proteasome component C5 81.68% 90.00%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 81.18% 95.20%
CHEMBL1811 P34995 Prostanoid EP1 receptor 80.01% 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.
Rosulabryum capillare

Cross-Links

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PubChem 13889711
LOTUS LTS0266892
wikiData Q105344352