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Monepalin B

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 7498f4ef-cd12-4ea4-b517-a77fc779b623
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [(2S,4S)-2-[[(3S,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)OC(=O)C=CC6=CC(=C(C=C6)O)O)O)O
SMILES (Isomeric) C1C([C@@H](C([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O
InChI InChI=1S/C35H34O19/c36-15-9-20(41)25-22(10-15)51-31(14-3-5-17(38)19(40)8-14)32(28(25)46)54-34-30(48)29(47)27(45)23(52-34)12-50-35-33(26(44)21(42)11-49-35)53-24(43)6-2-13-1-4-16(37)18(39)7-13/h1-10,21,23,26-27,29-30,33-42,44-45,47-48H,11-12H2/b6-2+/t21?,23?,26-,27+,29-,30?,33?,34-,35-/m0/s1
InChI Key PVBWGKHXCFEXOO-VKJBUGSVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H34O19
Molecular Weight 758.60 g/mol
Exact Mass 758.16942885 g/mol
Topological Polar Surface Area (TPSA) 312.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -0.40
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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Quercetin 3-(2''-(E)-caffeoyl-alpha-L-arabinopyranosyl)-(1->6)-glucoside
LMPK12110573

2D Structure

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2D Structure of Monepalin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4652 46.52%
Caco-2 - 0.8974 89.74%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5559 55.59%
OATP2B1 inhibitior - 0.5702 57.02%
OATP1B1 inhibitior + 0.8772 87.72%
OATP1B3 inhibitior + 0.9546 95.46%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.5632 56.32%
P-glycoprotein inhibitior + 0.6383 63.83%
P-glycoprotein substrate + 0.5848 58.48%
CYP3A4 substrate + 0.7011 70.11%
CYP2C9 substrate - 0.8118 81.18%
CYP2D6 substrate - 0.8706 87.06%
CYP3A4 inhibition - 0.9147 91.47%
CYP2C9 inhibition - 0.9232 92.32%
CYP2C19 inhibition - 0.8784 87.84%
CYP2D6 inhibition - 0.9134 91.34%
CYP1A2 inhibition - 0.9280 92.80%
CYP2C8 inhibition + 0.8859 88.59%
CYP inhibitory promiscuity - 0.9108 91.08%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6851 68.51%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.8976 89.76%
Skin irritation - 0.8343 83.43%
Skin corrosion - 0.9592 95.92%
Ames mutagenesis + 0.5263 52.63%
Human Ether-a-go-go-Related Gene inhibition - 0.3767 37.67%
Micronuclear + 0.6174 61.74%
Hepatotoxicity - 0.5424 54.24%
skin sensitisation - 0.8635 86.35%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.9883 98.83%
Acute Oral Toxicity (c) III 0.4633 46.33%
Estrogen receptor binding + 0.7468 74.68%
Androgen receptor binding + 0.6942 69.42%
Thyroid receptor binding - 0.5056 50.56%
Glucocorticoid receptor binding - 0.5092 50.92%
Aromatase binding + 0.6154 61.54%
PPAR gamma + 0.7322 73.22%
Honey bee toxicity - 0.7009 70.09%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9675 96.75%

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 99.91% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.36% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.77% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.58% 86.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 96.10% 95.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.31% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.01% 98.95%
CHEMBL3194 P02766 Transthyretin 92.92% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.87% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.21% 96.09%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 90.86% 80.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.84% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.81% 99.15%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.66% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.08% 99.17%
CHEMBL1929 P47989 Xanthine dehydrogenase 87.79% 96.12%
CHEMBL4208 P20618 Proteasome component C5 87.76% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 87.66% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.64% 95.50%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.70% 85.31%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.38% 95.78%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 81.60% 95.20%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 80.77% 88.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.40% 97.28%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.14% 99.23%

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.
Morina nepalensis

Cross-Links

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PubChem 44258006
LOTUS LTS0217998
wikiData Q105215383