PlantaeDB Logo
Login Sign-up

[2-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)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

Top
Internal ID 5434799c-7e55-4259-aa57-cb9067daaf93
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides
IUPAC Name [2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H36O17/c1-49-21-10-14(2-8-17(21)39)3-9-23(42)53-36-32(48)28(44)22(12-37)52-35(36)26-30(46)25(34-31(47)27(43)19(41)13-50-34)29(45)24-18(40)11-20(51-33(24)26)15-4-6-16(38)7-5-15/h2-11,19,22,27-28,31-32,34-39,41,43-48H,12-13H2,1H3
InChI Key MBGNCPLGMURTMM-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H36O17
Molecular Weight 740.70 g/mol
Exact Mass 740.19524968 g/mol
Topological Polar Surface Area (TPSA) 283.00 Ų
XlogP 0.10
Atomic LogP (AlogP) 0.22
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [2-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4596 45.96%
Caco-2 - 0.9057 90.57%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Nucleus 0.4470 44.70%
OATP2B1 inhibitior - 0.5770 57.70%
OATP1B1 inhibitior + 0.8042 80.42%
OATP1B3 inhibitior + 0.9821 98.21%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7959 79.59%
P-glycoprotein inhibitior + 0.6399 63.99%
P-glycoprotein substrate + 0.6146 61.46%
CYP3A4 substrate + 0.7020 70.20%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8612 86.12%
CYP3A4 inhibition - 0.9193 91.93%
CYP2C9 inhibition - 0.9095 90.95%
CYP2C19 inhibition - 0.9154 91.54%
CYP2D6 inhibition - 0.9326 93.26%
CYP1A2 inhibition - 0.9290 92.90%
CYP2C8 inhibition + 0.8292 82.92%
CYP inhibitory promiscuity - 0.8791 87.91%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6422 64.22%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9120 91.20%
Skin irritation - 0.8304 83.04%
Skin corrosion - 0.9487 94.87%
Ames mutagenesis + 0.5208 52.08%
Human Ether-a-go-go-Related Gene inhibition + 0.8371 83.71%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8899 88.99%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9776 97.76%
Acute Oral Toxicity (c) III 0.6442 64.42%
Estrogen receptor binding + 0.8276 82.76%
Androgen receptor binding + 0.7409 74.09%
Thyroid receptor binding - 0.4871 48.71%
Glucocorticoid receptor binding + 0.5661 56.61%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7217 72.17%
Honey bee toxicity - 0.6795 67.95%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8285 82.85%

Targets

Top

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 99.92% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.38% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.64% 86.33%
CHEMBL2581 P07339 Cathepsin D 97.52% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.71% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.85% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.28% 96.00%
CHEMBL3194 P02766 Transthyretin 92.78% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.22% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.99% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.98% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.88% 99.15%
CHEMBL3922 P50579 Methionine aminopeptidase 2 89.83% 97.28%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.80% 86.92%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.67% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.29% 94.45%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.83% 91.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.13% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.09% 97.14%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.19% 93.10%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.11% 95.83%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.94% 95.17%
CHEMBL3401 O75469 Pregnane X receptor 83.87% 94.73%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.98% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.50% 95.89%

Plants that contains it

Top
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.
Metzgeria conjugata

Cross-Links

Top
PubChem 74977459
LOTUS LTS0019602
wikiData Q105160742