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8-[2,3-Dihydroxy-5-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-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 42b4c8b1-2598-4f77-af47-2e8c302a2372
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 8-[2,3-dihydroxy-5-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
SMILES (Canonical) C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C(=C3)O)O)C4=C(C=CC5=C4OC(CC5=O)C6=CC(=C(C(=C6)O)O)O)O
SMILES (Isomeric) C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C(=C3)O)O)C4=C(C=CC5=C4OC(CC5=O)C6=CC(=C(C(=C6)O)O)O)O
InChI InChI=1S/C30H22O11/c31-14-1-2-15-19(33)10-24(40-26(15)9-14)12-5-17(28(38)21(35)6-12)27-18(32)4-3-16-20(34)11-25(41-30(16)27)13-7-22(36)29(39)23(37)8-13/h1-9,24-25,31-32,35-39H,10-11H2
InChI Key IDDFUPQGTOMEGV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H22O11
Molecular Weight 558.50 g/mol
Exact Mass 558.11621151 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 4.71
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-[2,3-Dihydroxy-5-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-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 + 0.8181 81.81%
Caco-2 - 0.9283 92.83%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6284 62.84%
OATP2B1 inhibitior - 0.5629 56.29%
OATP1B1 inhibitior + 0.8804 88.04%
OATP1B3 inhibitior + 0.9895 98.95%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7639 76.39%
P-glycoprotein inhibitior + 0.7416 74.16%
P-glycoprotein substrate - 0.7520 75.20%
CYP3A4 substrate + 0.5620 56.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6825 68.25%
CYP3A4 inhibition + 0.5418 54.18%
CYP2C9 inhibition - 0.5841 58.41%
CYP2C19 inhibition - 0.8744 87.44%
CYP2D6 inhibition - 0.9290 92.90%
CYP1A2 inhibition - 0.5431 54.31%
CYP2C8 inhibition + 0.5609 56.09%
CYP inhibitory promiscuity - 0.8108 81.08%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6968 69.68%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.7609 76.09%
Skin irritation - 0.5799 57.99%
Skin corrosion - 0.9160 91.60%
Ames mutagenesis + 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7500 75.00%
Micronuclear + 0.8559 85.59%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8148 81.48%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7215 72.15%
Acute Oral Toxicity (c) II 0.5767 57.67%
Estrogen receptor binding + 0.8131 81.31%
Androgen receptor binding + 0.7949 79.49%
Thyroid receptor binding + 0.5467 54.67%
Glucocorticoid receptor binding + 0.6364 63.64%
Aromatase binding - 0.6038 60.38%
PPAR gamma + 0.6748 67.48%
Honey bee toxicity - 0.7810 78.10%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8511 85.11%

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 99.62% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 94.04% 91.49%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.58% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.94% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.46% 95.56%
CHEMBL242 Q92731 Estrogen receptor beta 90.12% 98.35%
CHEMBL3194 P02766 Transthyretin 89.96% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.31% 97.09%
CHEMBL2581 P07339 Cathepsin D 87.88% 98.95%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.78% 85.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.23% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.55% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.29% 99.23%
CHEMBL4208 P20618 Proteasome component C5 84.84% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.35% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.72% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.27% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.84% 94.45%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.58% 85.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.57% 100.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.22% 91.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.90% 94.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.81% 80.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.41% 96.37%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.21% 95.64%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163083622
LOTUS LTS0041911
wikiData Q105111281