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[(2R,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)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 8fddf1e7-d171-4acf-ae85-5773246615da
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides
IUPAC Name [(2R,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H26O12/c31-13-22-26(38)27(39)30(42-23(37)10-3-14-1-6-16(32)7-2-14)29(41-22)25-19(35)11-18(34)24-20(36)12-21(40-28(24)25)15-4-8-17(33)9-5-15/h1-12,22,26-27,29-35,38-39H,13H2/b10-3+/t22-,26-,27+,29-,30-/m1/s1
InChI Key FJGOEBQRHWKKJH-FJQIPPPNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H26O12
Molecular Weight 578.50 g/mol
Exact Mass 578.14242626 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.06
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)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 - 0.4924 49.24%
Caco-2 - 0.9215 92.15%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5182 51.82%
OATP2B1 inhibitior - 0.5463 54.63%
OATP1B1 inhibitior + 0.8354 83.54%
OATP1B3 inhibitior + 0.9769 97.69%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8891 88.91%
P-glycoprotein inhibitior + 0.6909 69.09%
P-glycoprotein substrate - 0.6869 68.69%
CYP3A4 substrate + 0.6416 64.16%
CYP2C9 substrate - 0.7933 79.33%
CYP2D6 substrate - 0.8686 86.86%
CYP3A4 inhibition - 0.8929 89.29%
CYP2C9 inhibition - 0.8940 89.40%
CYP2C19 inhibition - 0.8997 89.97%
CYP2D6 inhibition - 0.9448 94.48%
CYP1A2 inhibition - 0.9305 93.05%
CYP2C8 inhibition + 0.7924 79.24%
CYP inhibitory promiscuity - 0.7995 79.95%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7092 70.92%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.8718 87.18%
Skin irritation - 0.8151 81.51%
Skin corrosion - 0.9584 95.84%
Ames mutagenesis - 0.6364 63.64%
Human Ether-a-go-go-Related Gene inhibition + 0.8024 80.24%
Micronuclear + 0.6633 66.33%
Hepatotoxicity - 0.7788 77.88%
skin sensitisation - 0.8796 87.96%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8981 89.81%
Acute Oral Toxicity (c) III 0.3778 37.78%
Estrogen receptor binding + 0.7773 77.73%
Androgen receptor binding + 0.8153 81.53%
Thyroid receptor binding + 0.5677 56.77%
Glucocorticoid receptor binding + 0.5702 57.02%
Aromatase binding - 0.5940 59.40%
PPAR gamma + 0.6898 68.98%
Honey bee toxicity - 0.6912 69.12%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9421 94.21%

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 99.47% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.95% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.69% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.09% 86.33%
CHEMBL3194 P02766 Transthyretin 94.97% 90.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.48% 86.92%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.33% 91.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.85% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.54% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.03% 97.09%
CHEMBL242 Q92731 Estrogen receptor beta 89.69% 98.35%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.15% 99.15%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.31% 97.28%
CHEMBL3401 O75469 Pregnane X receptor 86.34% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.30% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.29% 96.00%
CHEMBL308 P06493 Cyclin-dependent kinase 1 86.18% 91.73%
CHEMBL1951 P21397 Monoamine oxidase A 85.94% 91.49%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 85.19% 88.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.87% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.56% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.42% 95.89%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 80.03% 83.57%

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.
Trigonella foenum-graecum

Cross-Links

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PubChem 163186360
LOTUS LTS0190684
wikiData Q104996048