PlantaeDB Logo
Login Sign-up

[2-[3,5-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-6-methyloxan-4-yl] 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

Top
Internal ID 4401132d-e91e-4121-b6a0-950a32b1de94
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [2-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-6-methyloxan-4-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H32O14/c1-20-33(46)37(52-30(44)16-6-21-2-10-24(40)11-3-21)38(53-31(45)17-7-22-4-12-25(41)13-5-22)39(49-20)50-27-18-28(43)32-29(19-27)51-36(35(48)34(32)47)23-8-14-26(42)15-9-23/h2-20,33,37-43,46,48H,1H3
InChI Key MCRKSHUHZRIUDW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C39H32O14
Molecular Weight 724.70 g/mol
Exact Mass 724.17920569 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 4.72
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [2-[3,5-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-6-methyloxan-4-yl] 3-(4-hydroxyphenyl)prop-2-enoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9592 95.92%
Caco-2 - 0.8818 88.18%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7962 79.62%
OATP2B1 inhibitior - 0.5623 56.23%
OATP1B1 inhibitior + 0.8615 86.15%
OATP1B3 inhibitior + 0.9571 95.71%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9285 92.85%
P-glycoprotein inhibitior + 0.7726 77.26%
P-glycoprotein substrate + 0.5499 54.99%
CYP3A4 substrate + 0.6716 67.16%
CYP2C9 substrate - 0.8149 81.49%
CYP2D6 substrate - 0.8794 87.94%
CYP3A4 inhibition - 0.8685 86.85%
CYP2C9 inhibition + 0.8516 85.16%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.9424 94.24%
CYP1A2 inhibition - 0.8191 81.91%
CYP2C8 inhibition + 0.8943 89.43%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Danger 0.4477 44.77%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.8891 88.91%
Skin irritation - 0.6458 64.58%
Skin corrosion - 0.9437 94.37%
Ames mutagenesis + 0.5163 51.63%
Human Ether-a-go-go-Related Gene inhibition - 0.4307 43.07%
Micronuclear + 0.9200 92.00%
Hepatotoxicity - 0.6851 68.51%
skin sensitisation - 0.8868 88.68%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9615 96.15%
Acute Oral Toxicity (c) III 0.5573 55.73%
Estrogen receptor binding + 0.8286 82.86%
Androgen receptor binding + 0.7712 77.12%
Thyroid receptor binding + 0.5937 59.37%
Glucocorticoid receptor binding + 0.7556 75.56%
Aromatase binding - 0.5119 51.19%
PPAR gamma + 0.7424 74.24%
Honey bee toxicity - 0.7503 75.03%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9858 98.58%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.81% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.61% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.02% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.49% 86.33%
CHEMBL2581 P07339 Cathepsin D 96.02% 98.95%
CHEMBL3194 P02766 Transthyretin 95.30% 90.71%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 95.28% 95.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.35% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 90.93% 94.73%
CHEMBL242 Q92731 Estrogen receptor beta 90.66% 98.35%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.47% 99.15%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.67% 95.78%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.03% 91.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.99% 90.71%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.96% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.79% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.49% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.81% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.74% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.32% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.82% 94.45%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.08% 94.80%
CHEMBL4208 P20618 Proteasome component C5 82.81% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.77% 99.23%
CHEMBL3959 P16083 Quinone reductase 2 81.67% 89.49%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.59% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.00% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.61% 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.
Tetrapanax papyrifer

Cross-Links

Top
PubChem 73027643
LOTUS LTS0151634
wikiData Q105161391