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[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-[4-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyphenyl]prop-2-enoate

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 d91c453f-1fa2-472e-befc-584b552f5f2c
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols
IUPAC Name [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-[4-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyphenyl]prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H28O14/c1-41-20-10-15(5-8-18(20)33)30-28(39)26(37)24-19(34)11-17(12-21(24)43-30)42-16-6-2-14(3-7-16)4-9-23(35)45-31-29(40)27(38)25(36)22(13-32)44-31/h2-12,22,25,27,29,31-34,36,38-40H,13H2,1H3/b9-4+/t22-,25+,27+,29-,31?/m1/s1
InChI Key SENFCQXVNKADNS-GHDZVSDXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H28O14
Molecular Weight 624.50 g/mol
Exact Mass 624.14790556 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 1.73
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-[4-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyphenyl]prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5425 54.25%
Caco-2 - 0.8931 89.31%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5338 53.38%
OATP2B1 inhibitior - 0.5620 56.20%
OATP1B1 inhibitior + 0.8533 85.33%
OATP1B3 inhibitior + 0.9862 98.62%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8055 80.55%
P-glycoprotein inhibitior + 0.7299 72.99%
P-glycoprotein substrate - 0.5320 53.20%
CYP3A4 substrate + 0.6890 68.90%
CYP2C9 substrate - 0.8027 80.27%
CYP2D6 substrate - 0.8589 85.89%
CYP3A4 inhibition - 0.8860 88.60%
CYP2C9 inhibition - 0.8507 85.07%
CYP2C19 inhibition - 0.8914 89.14%
CYP2D6 inhibition - 0.9448 94.48%
CYP1A2 inhibition - 0.9210 92.10%
CYP2C8 inhibition + 0.9083 90.83%
CYP inhibitory promiscuity - 0.7641 76.41%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6567 65.67%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9034 90.34%
Skin irritation - 0.8218 82.18%
Skin corrosion - 0.9499 94.99%
Ames mutagenesis - 0.6492 64.92%
Human Ether-a-go-go-Related Gene inhibition + 0.6857 68.57%
Micronuclear + 0.6633 66.33%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.9054 90.54%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9287 92.87%
Acute Oral Toxicity (c) III 0.5720 57.20%
Estrogen receptor binding + 0.7777 77.77%
Androgen receptor binding + 0.7476 74.76%
Thyroid receptor binding + 0.5476 54.76%
Glucocorticoid receptor binding + 0.6914 69.14%
Aromatase binding + 0.5339 53.39%
PPAR gamma + 0.7118 71.18%
Honey bee toxicity - 0.6775 67.75%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8948 89.48%

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 99.74% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.74% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.44% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.12% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.98% 95.56%
CHEMBL3194 P02766 Transthyretin 95.85% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.74% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.38% 99.15%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 95.22% 86.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.93% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.79% 94.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 91.59% 95.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.27% 97.09%
CHEMBL2581 P07339 Cathepsin D 90.26% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.42% 95.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.60% 97.36%
CHEMBL4208 P20618 Proteasome component C5 87.43% 90.00%
CHEMBL1951 P21397 Monoamine oxidase A 86.77% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 86.15% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.69% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.40% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.88% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.58% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.41% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.01% 92.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.55% 90.71%

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.
Aerva javanica

Cross-Links

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PubChem 162817595
LOTUS LTS0273200
wikiData Q105251330