PlantaeDB Logo
Login Sign-up

[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)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 e1ba2aeb-da75-4790-a0fe-c09b871aa586
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H38O19/c1-50-24-9-16(4-6-19(24)41)23-12-22(44)29-21(43)10-17(11-25(29)52-23)51-36-35(33(49)31(47)26(13-38)53-36)56-37-34(32(48)30(46)27(14-39)54-37)55-28(45)7-3-15-2-5-18(40)20(42)8-15/h2-12,26-27,30-43,46-49H,13-14H2,1H3/b7-3+/t26-,27-,30-,31-,32+,33+,34-,35-,36-,37+/m1/s1
InChI Key OWJPGUSQKTZURC-ARHFQXALSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C37H38O19
Molecular Weight 786.70 g/mol
Exact Mass 786.20072898 g/mol
Topological Polar Surface Area (TPSA) 301.00 Ų
XlogP 1.20
Atomic LogP (AlogP) -0.44
H-Bond Acceptor 19
H-Bond Donor 10
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

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

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5206 52.06%
Caco-2 - 0.8960 89.60%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5187 51.87%
OATP2B1 inhibitior - 0.5720 57.20%
OATP1B1 inhibitior + 0.8967 89.67%
OATP1B3 inhibitior + 0.9869 98.69%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7313 73.13%
P-glycoprotein inhibitior + 0.6641 66.41%
P-glycoprotein substrate + 0.5386 53.86%
CYP3A4 substrate + 0.6749 67.49%
CYP2C9 substrate - 0.8152 81.52%
CYP2D6 substrate - 0.8647 86.47%
CYP3A4 inhibition - 0.9297 92.97%
CYP2C9 inhibition - 0.8537 85.37%
CYP2C19 inhibition - 0.8635 86.35%
CYP2D6 inhibition - 0.9435 94.35%
CYP1A2 inhibition - 0.9248 92.48%
CYP2C8 inhibition + 0.8372 83.72%
CYP inhibitory promiscuity - 0.7541 75.41%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6400 64.00%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9085 90.85%
Skin irritation - 0.8356 83.56%
Skin corrosion - 0.9501 95.01%
Ames mutagenesis - 0.5528 55.28%
Human Ether-a-go-go-Related Gene inhibition + 0.7493 74.93%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9707 97.07%
Acute Oral Toxicity (c) III 0.5949 59.49%
Estrogen receptor binding + 0.8140 81.40%
Androgen receptor binding + 0.6919 69.19%
Thyroid receptor binding - 0.4873 48.73%
Glucocorticoid receptor binding + 0.5793 57.93%
Aromatase binding + 0.5919 59.19%
PPAR gamma + 0.7322 73.22%
Honey bee toxicity - 0.6306 63.06%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.8772 87.72%

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 99.77% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.25% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.06% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.66% 86.33%
CHEMBL3194 P02766 Transthyretin 96.41% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.74% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.41% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.26% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 93.09% 86.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.09% 94.45%
CHEMBL2581 P07339 Cathepsin D 91.71% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.16% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.29% 99.15%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.32% 85.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.12% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.08% 94.00%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 86.85% 80.78%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.76% 97.28%
CHEMBL3401 O75469 Pregnane X receptor 86.71% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.33% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.95% 97.36%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.77% 95.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.98% 95.89%
CHEMBL4208 P20618 Proteasome component C5 81.71% 90.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.50% 96.21%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.52% 91.71%

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.
Sideritis ozturkii

Cross-Links

Top
PubChem 21579233
LOTUS LTS0202242
wikiData Q105202046