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[6-[4-[5,7-Dihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 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 89cee6ab-a615-4185-9880-04814be90a0e
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [6-[4-[5,7-dihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H40O20/c1-51-21-9-15(10-22(52-2)27(21)43)3-8-25(42)53-14-24-29(45)32(48)33(49)37(57-24)54-18-6-4-16(5-7-18)35-36(30(46)26-19(41)11-17(40)12-20(26)55-35)58-38-34(50)31(47)28(44)23(13-39)56-38/h3-12,23-24,28-29,31-34,37-41,43-45,47-50H,13-14H2,1-2H3
InChI Key JJCBHWCCKRCSAM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H40O20
Molecular Weight 816.70 g/mol
Exact Mass 816.21129366 g/mol
Topological Polar Surface Area (TPSA) 310.00 Ų
XlogP 0.60
Atomic LogP (AlogP) -0.78
H-Bond Acceptor 20
H-Bond Donor 10
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[4-[5,7-Dihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 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 - 0.5340 53.40%
Caco-2 - 0.8739 87.39%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5166 51.66%
OATP2B1 inhibitior + 0.5693 56.93%
OATP1B1 inhibitior + 0.8663 86.63%
OATP1B3 inhibitior + 0.9824 98.24%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7672 76.72%
P-glycoprotein inhibitior + 0.7377 73.77%
P-glycoprotein substrate + 0.5394 53.94%
CYP3A4 substrate + 0.6896 68.96%
CYP2C9 substrate - 0.8144 81.44%
CYP2D6 substrate - 0.8660 86.60%
CYP3A4 inhibition - 0.9031 90.31%
CYP2C9 inhibition - 0.8732 87.32%
CYP2C19 inhibition - 0.8905 89.05%
CYP2D6 inhibition - 0.9452 94.52%
CYP1A2 inhibition - 0.9355 93.55%
CYP2C8 inhibition + 0.8885 88.85%
CYP inhibitory promiscuity - 0.7496 74.96%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6813 68.13%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9025 90.25%
Skin irritation - 0.8436 84.36%
Skin corrosion - 0.9515 95.15%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7662 76.62%
Micronuclear + 0.6633 66.33%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8927 89.27%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.9185 91.85%
Acute Oral Toxicity (c) III 0.6240 62.40%
Estrogen receptor binding + 0.7584 75.84%
Androgen receptor binding + 0.6389 63.89%
Thyroid receptor binding + 0.5339 53.39%
Glucocorticoid receptor binding + 0.6447 64.47%
Aromatase binding + 0.5754 57.54%
PPAR gamma + 0.7260 72.60%
Honey bee toxicity - 0.7184 71.84%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8986 89.86%

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 99.65% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.72% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.77% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.63% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.46% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.48% 99.17%
CHEMBL3194 P02766 Transthyretin 93.94% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.73% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.43% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.20% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.53% 97.09%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 90.82% 95.64%
CHEMBL3401 O75469 Pregnane X receptor 90.74% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.83% 86.92%
CHEMBL220 P22303 Acetylcholinesterase 85.99% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.99% 99.15%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.02% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.08% 94.45%
CHEMBL4208 P20618 Proteasome component C5 83.57% 90.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.48% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.08% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.75% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.04% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.32% 99.23%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.26% 95.78%

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.
Brassica napus

Cross-Links

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PubChem 162882815
LOTUS LTS0170009
wikiData Q105129542