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3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-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 a43d97ee-b257-4ac3-8c77-b58de1d878d3
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Pyranoisoflavonoids
IUPAC Name 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H22O9/c31-16-5-1-14(2-6-16)22-10-9-19-23(38-22)13-21(35)26(28(19)36)27-29(37)25-20(34)11-18(33)12-24(25)39-30(27)15-3-7-17(32)8-4-15/h1-8,11-13,22,31-36H,9-10H2
InChI Key FCUWDVBZVROKAY-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C30H22O9
Molecular Weight 526.50 g/mol
Exact Mass 526.12638228 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 5.43
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-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 + 0.8985 89.85%
Caco-2 - 0.8972 89.72%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8564 85.64%
OATP2B1 inhibitior + 0.5743 57.43%
OATP1B1 inhibitior + 0.8035 80.35%
OATP1B3 inhibitior + 0.8388 83.88%
MATE1 inhibitior - 0.6000 60.00%
OCT2 inhibitior - 0.8108 81.08%
BSEP inhibitior + 0.5866 58.66%
P-glycoprotein inhibitior + 0.7576 75.76%
P-glycoprotein substrate - 0.6118 61.18%
CYP3A4 substrate + 0.6701 67.01%
CYP2C9 substrate - 0.5831 58.31%
CYP2D6 substrate - 0.7906 79.06%
CYP3A4 inhibition + 0.5721 57.21%
CYP2C9 inhibition + 0.8087 80.87%
CYP2C19 inhibition + 0.8149 81.49%
CYP2D6 inhibition - 0.8470 84.70%
CYP1A2 inhibition + 0.7806 78.06%
CYP2C8 inhibition + 0.9088 90.88%
CYP inhibitory promiscuity - 0.6102 61.02%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6279 62.79%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.7763 77.63%
Skin irritation - 0.6160 61.60%
Skin corrosion - 0.9418 94.18%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3883 38.83%
Micronuclear + 0.6059 60.59%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8231 82.31%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.8943 89.43%
Acute Oral Toxicity (c) II 0.3135 31.35%
Estrogen receptor binding + 0.8638 86.38%
Androgen receptor binding + 0.8807 88.07%
Thyroid receptor binding + 0.5227 52.27%
Glucocorticoid receptor binding + 0.7152 71.52%
Aromatase binding + 0.5246 52.46%
PPAR gamma + 0.7803 78.03%
Honey bee toxicity - 0.8211 82.11%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.7462 74.62%

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 99.37% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.09% 89.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 96.32% 95.64%
CHEMBL1929 P47989 Xanthine dehydrogenase 96.17% 96.12%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 94.88% 83.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.76% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.11% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.78% 94.45%
CHEMBL242 Q92731 Estrogen receptor beta 92.43% 98.35%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.30% 93.40%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 91.00% 95.78%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 90.97% 83.10%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.71% 93.99%
CHEMBL3194 P02766 Transthyretin 90.46% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.88% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.75% 94.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 89.66% 85.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.86% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.74% 96.21%
CHEMBL3438 Q05513 Protein kinase C zeta 87.53% 88.48%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.16% 99.15%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.20% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.17% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 84.59% 91.49%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 83.87% 80.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.61% 95.89%
CHEMBL4530 P00488 Coagulation factor XIII 82.74% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.59% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.19% 95.89%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 81.60% 82.50%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 81.45% 90.48%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 80.53% 98.11%

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.
Daphne acutiloba
Daphne odora

Cross-Links

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PubChem 101701125
LOTUS LTS0093616
wikiData Q104998351