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[(2R,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (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 c9dc5c88-cb4c-4f8d-a3af-d3c7c0a9c400
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
IUPAC Name [(2R,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical) COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)C=CC5=CC=C(C=C5)O)O)O)OC(=O)C=CC6=CC=C(C=C6)O
SMILES (Isomeric) COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O
InChI InChI=1S/C40H34O15/c1-50-31-16-23(30-19-28(45)36-27(44)17-26(43)18-32(36)52-30)8-13-29(31)53-40-39(55-35(47)15-7-22-4-11-25(42)12-5-22)38(49)37(48)33(54-40)20-51-34(46)14-6-21-2-9-24(41)10-3-21/h2-19,33,37-44,48-49H,20H2,1H3/b14-6+,15-7+/t33-,37-,38+,39-,40-/m1/s1
InChI Key ZTVIDTMZCGUUME-HHCIZDRGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H34O15
Molecular Weight 754.70 g/mol
Exact Mass 754.18977037 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.00
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (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 + 0.5720 57.20%
Caco-2 - 0.8797 87.97%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5995 59.95%
OATP2B1 inhibitior - 0.5678 56.78%
OATP1B1 inhibitior + 0.8298 82.98%
OATP1B3 inhibitior + 0.9809 98.09%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9124 91.24%
P-glycoprotein inhibitior + 0.7581 75.81%
P-glycoprotein substrate + 0.5963 59.63%
CYP3A4 substrate + 0.6795 67.95%
CYP2C9 substrate - 0.8149 81.49%
CYP2D6 substrate - 0.8666 86.66%
CYP3A4 inhibition - 0.8925 89.25%
CYP2C9 inhibition - 0.8007 80.07%
CYP2C19 inhibition - 0.8490 84.90%
CYP2D6 inhibition - 0.9305 93.05%
CYP1A2 inhibition - 0.9125 91.25%
CYP2C8 inhibition + 0.8856 88.56%
CYP inhibitory promiscuity - 0.7321 73.21%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6214 62.14%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9069 90.69%
Skin irritation - 0.8169 81.69%
Skin corrosion - 0.9464 94.64%
Ames mutagenesis - 0.6737 67.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6679 66.79%
Micronuclear + 0.7292 72.92%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.9075 90.75%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.9763 97.63%
Acute Oral Toxicity (c) III 0.5749 57.49%
Estrogen receptor binding + 0.7963 79.63%
Androgen receptor binding + 0.7803 78.03%
Thyroid receptor binding + 0.5932 59.32%
Glucocorticoid receptor binding + 0.7109 71.09%
Aromatase binding + 0.5528 55.28%
PPAR gamma + 0.7539 75.39%
Honey bee toxicity - 0.6904 69.04%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9399 93.99%

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
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.38% 89.00%
CHEMBL3194 P02766 Transthyretin 98.26% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.89% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.02% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 96.90% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.80% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 94.11% 86.92%
CHEMBL2581 P07339 Cathepsin D 93.74% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.17% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.98% 95.56%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 90.80% 97.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.72% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.57% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.19% 94.45%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.11% 95.78%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.09% 95.50%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 87.08% 95.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.99% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 85.40% 92.50%
CHEMBL3401 O75469 Pregnane X receptor 85.00% 94.73%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.59% 97.28%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.52% 95.89%
CHEMBL4208 P20618 Proteasome component C5 81.31% 90.00%
CHEMBL1937 Q92769 Histone deacetylase 2 80.94% 94.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.63% 96.95%

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.
Lycopodium clavatum

Cross-Links

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PubChem 101366963
LOTUS LTS0269992
wikiData Q105383257