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2-[3-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-4-methoxyphenyl]-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 b4b74b59-09a2-4476-85df-5c33a7c99f19
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-methoxyphenyl]-5,7-dihydroxychromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H22O10/c1-39-24-7-4-15(26-12-22(37)29-19(34)9-17(33)10-27(29)40-26)8-18(24)28-20(35)11-21(36)30-23(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-12,25,32-36H,13H2,1H3/t25-/m0/s1
InChI Key BDVBWPJFUNIOMV-VWLOTQADSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H22O10
Molecular Weight 554.50 g/mol
Exact Mass 554.12129689 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 5.37
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 4

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-methoxyphenyl]-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 + 0.8865 88.65%
Caco-2 - 0.8419 84.19%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8141 81.41%
OATP2B1 inhibitior - 0.5658 56.58%
OATP1B1 inhibitior + 0.7626 76.26%
OATP1B3 inhibitior + 0.9858 98.58%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7958 79.58%
P-glycoprotein inhibitior + 0.8218 82.18%
P-glycoprotein substrate + 0.5382 53.82%
CYP3A4 substrate + 0.6659 66.59%
CYP2C9 substrate - 0.5712 57.12%
CYP2D6 substrate - 0.7945 79.45%
CYP3A4 inhibition + 0.6809 68.09%
CYP2C9 inhibition + 0.8394 83.94%
CYP2C19 inhibition + 0.7445 74.45%
CYP2D6 inhibition - 0.5420 54.20%
CYP1A2 inhibition + 0.7317 73.17%
CYP2C8 inhibition + 0.8760 87.60%
CYP inhibitory promiscuity + 0.6165 61.65%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5433 54.33%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8519 85.19%
Skin irritation - 0.7211 72.11%
Skin corrosion - 0.9237 92.37%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7380 73.80%
Micronuclear + 0.8259 82.59%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.9453 94.53%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.5950 59.50%
Acute Oral Toxicity (c) III 0.4326 43.26%
Estrogen receptor binding + 0.8792 87.92%
Androgen receptor binding + 0.8774 87.74%
Thyroid receptor binding + 0.6040 60.40%
Glucocorticoid receptor binding + 0.8207 82.07%
Aromatase binding - 0.5524 55.24%
PPAR gamma + 0.6568 65.68%
Honey bee toxicity - 0.6542 65.42%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.5349 53.49%
Fish aquatic toxicity + 0.8016 80.16%

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 97.41% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.49% 89.00%
CHEMBL2581 P07339 Cathepsin D 96.07% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.84% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.95% 85.14%
CHEMBL3194 P02766 Transthyretin 94.66% 90.71%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 94.31% 95.78%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.74% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.56% 95.56%
CHEMBL242 Q92731 Estrogen receptor beta 92.42% 98.35%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.00% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.58% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.39% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.91% 99.15%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 86.89% 97.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.81% 95.89%
CHEMBL3438 Q05513 Protein kinase C zeta 86.25% 88.48%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.16% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.03% 97.14%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 84.82% 95.53%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.69% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.87% 94.45%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.65% 96.00%
CHEMBL1978 P11511 Cytochrome P450 19A1 83.09% 91.76%
CHEMBL1929 P47989 Xanthine dehydrogenase 82.83% 96.12%
CHEMBL5747 Q92793 CREB-binding protein 82.18% 95.12%
CHEMBL2535 P11166 Glucose transporter 81.38% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.21% 99.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.04% 92.94%
CHEMBL4208 P20618 Proteasome component C5 80.38% 90.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.03% 85.11%

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.
Selaginella uncinata

Cross-Links

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PubChem 162871693
LOTUS LTS0046752
wikiData Q104924761