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[2-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-4,5-dihydroxyoxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)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 8de0efa4-f5dc-4ff3-a8f2-3a1cf833a565
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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-4,5-dihydroxyoxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILES (Canonical) COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(COC2C3=C4C(=C(C(=C3O)C5C(C(C(C(O5)CO)O)O)O)O)C(=O)C=C(O4)C6=CC=C(C=C6)O)O)O
SMILES (Isomeric) COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(COC2C3=C4C(=C(C(=C3O)C5C(C(C(C(O5)CO)O)O)O)O)C(=O)C=C(O4)C6=CC=C(C=C6)O)O)O
InChI InChI=1S/C37H38O18/c1-50-20-9-14(10-21(51-2)28(20)44)3-8-23(42)55-37-27(43)18(41)13-52-36(37)26-31(47)25(35-33(49)32(48)29(45)22(12-38)54-35)30(46)24-17(40)11-19(53-34(24)26)15-4-6-16(39)7-5-15/h3-11,18,22,27,29,32-33,35-39,41,43-49H,12-13H2,1-2H3
InChI Key JMOYVOUOVQTEHY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H38O18
Molecular Weight 770.70 g/mol
Exact Mass 770.20581436 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP 0.10
Atomic LogP (AlogP) 0.23
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-4,5-dihydroxyoxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)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 - 0.4658 46.58%
Caco-2 - 0.8938 89.38%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Nucleus 0.4482 44.82%
OATP2B1 inhibitior - 0.5724 57.24%
OATP1B1 inhibitior + 0.7893 78.93%
OATP1B3 inhibitior + 0.9778 97.78%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7471 74.71%
P-glycoprotein inhibitior + 0.6808 68.08%
P-glycoprotein substrate + 0.6564 65.64%
CYP3A4 substrate + 0.7003 70.03%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8612 86.12%
CYP3A4 inhibition - 0.8881 88.81%
CYP2C9 inhibition - 0.9183 91.83%
CYP2C19 inhibition - 0.9322 93.22%
CYP2D6 inhibition - 0.9337 93.37%
CYP1A2 inhibition - 0.9351 93.51%
CYP2C8 inhibition + 0.8190 81.90%
CYP inhibitory promiscuity - 0.8753 87.53%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6803 68.03%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9068 90.68%
Skin irritation - 0.8371 83.71%
Skin corrosion - 0.9501 95.01%
Ames mutagenesis + 0.5336 53.36%
Human Ether-a-go-go-Related Gene inhibition + 0.7915 79.15%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.8893 88.93%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.9487 94.87%
Acute Oral Toxicity (c) III 0.6718 67.18%
Estrogen receptor binding + 0.7997 79.97%
Androgen receptor binding + 0.7293 72.93%
Thyroid receptor binding + 0.5345 53.45%
Glucocorticoid receptor binding + 0.6110 61.10%
Aromatase binding + 0.5361 53.61%
PPAR gamma + 0.7103 71.03%
Honey bee toxicity - 0.6323 63.23%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8572 85.72%

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 99.77% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.17% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.10% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.84% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.47% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.19% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.91% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.80% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.72% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.71% 94.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.36% 86.92%
CHEMBL4040 P28482 MAP kinase ERK2 88.17% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.05% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 87.78% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.33% 97.14%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.70% 97.28%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.50% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.32% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.06% 91.71%
CHEMBL3194 P02766 Transthyretin 83.48% 90.71%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.35% 93.10%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.33% 96.21%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.74% 95.83%
CHEMBL5255 O00206 Toll-like receptor 4 80.01% 92.50%

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.
Bixa orellana
Triticum aestivum

Cross-Links

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PubChem 162895487
LOTUS LTS0053052
wikiData Q105232579