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2-[3-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-4-hydroxyphenyl]-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 d9955bdb-3fcf-49d7-8a02-1d9b92e83101
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 2-[3-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-4-hydroxyphenyl]-5,7-dihydroxychromen-4-one
SMILES (Canonical) C1C(OC2=C(C(=CC(=C2C1=O)O)O)C3=C(C=CC(=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)O)C6=CC=C(C=C6)O
SMILES (Isomeric) C1[C@H](OC2=C(C(=CC(=C2C1=O)O)O)C3=C(C=CC(=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)O)C6=CC=C(C=C6)O
InChI InChI=1S/C30H20O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-11,24,31-36H,12H2/t24-/m0/s1
InChI Key HEURLRKWAYKLCX-DEOSSOPVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H20O10
Molecular Weight 540.50 g/mol
Exact Mass 540.10564683 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 5.07
H-Bond Acceptor 10
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 2-[3-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-4-hydroxyphenyl]-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 + 0.8703 87.03%
Caco-2 - 0.9138 91.38%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7998 79.98%
OATP2B1 inhibitior - 0.5578 55.78%
OATP1B1 inhibitior + 0.8620 86.20%
OATP1B3 inhibitior + 0.9416 94.16%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7440 74.40%
P-glycoprotein inhibitior + 0.7318 73.18%
P-glycoprotein substrate - 0.6112 61.12%
CYP3A4 substrate + 0.6328 63.28%
CYP2C9 substrate - 0.5712 57.12%
CYP2D6 substrate - 0.7945 79.45%
CYP3A4 inhibition + 0.6628 66.28%
CYP2C9 inhibition + 0.8983 89.83%
CYP2C19 inhibition + 0.6398 63.98%
CYP2D6 inhibition - 0.8452 84.52%
CYP1A2 inhibition + 0.5212 52.12%
CYP2C8 inhibition + 0.8545 85.45%
CYP inhibitory promiscuity - 0.5788 57.88%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6661 66.61%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.7845 78.45%
Skin irritation - 0.5768 57.68%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7362 73.62%
Micronuclear + 0.8459 84.59%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8889 88.89%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6689 66.89%
Acute Oral Toxicity (c) II 0.4211 42.11%
Estrogen receptor binding + 0.8474 84.74%
Androgen receptor binding + 0.8866 88.66%
Thyroid receptor binding + 0.5926 59.26%
Glucocorticoid receptor binding + 0.7338 73.38%
Aromatase binding - 0.5354 53.54%
PPAR gamma + 0.7074 70.74%
Honey bee toxicity - 0.6877 68.77%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8702 87.02%

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 98.66% 91.11%
CHEMBL242 Q92731 Estrogen receptor beta 98.11% 98.35%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.03% 89.00%
CHEMBL3194 P02766 Transthyretin 95.05% 90.71%
CHEMBL2581 P07339 Cathepsin D 94.98% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.88% 99.15%
CHEMBL1929 P47989 Xanthine dehydrogenase 93.51% 96.12%
CHEMBL1978 P11511 Cytochrome P450 19A1 93.25% 91.76%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 91.88% 85.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.69% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 89.65% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.61% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.31% 94.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 89.09% 95.78%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.78% 90.71%
CHEMBL3038469 P24941 CDK2/Cyclin A 87.20% 91.38%
CHEMBL3438 Q05513 Protein kinase C zeta 86.95% 88.48%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.71% 96.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.73% 99.23%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 85.52% 97.03%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 84.31% 89.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.65% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.25% 86.33%
CHEMBL4530 P00488 Coagulation factor XIII 81.70% 96.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.55% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.85% 95.89%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 80.81% 80.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.38% 83.10%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 80.10% 95.53%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.02% 96.00%

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.
Schinus terebinthifolia
Selaginella uncinata
Viburnum jucundum

Cross-Links

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PubChem 162885689
LOTUS LTS0193869
wikiData Q105027052