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Npc285354

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 41afc184-103d-4484-8808-08f6d728c3e9
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
IUPAC Name [(4S,5S)-5-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H35NO14/c37-14-27-28(40)29(41)30(50-34-31(42)35(44,16-46-34)15-45-32(43)22-13-36-23-4-2-1-3-20(22)23)33(49-27)47-19-8-5-17(6-9-19)25-12-24(39)21-10-7-18(38)11-26(21)48-25/h1-11,13,25,27-31,33-34,36-38,40-42,44H,12,14-16H2/t25-,27?,28+,29-,30?,31+,33+,34-,35?/m0/s1
InChI Key GNJDLKNJCWOSBO-LKYFMKHGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H35NO14
Molecular Weight 693.60 g/mol
Exact Mass 693.20575479 g/mol
Topological Polar Surface Area (TPSA) 227.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 1.09
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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Npc285354
Licorice glycoside E
CHEBI:188116
LMPK12140032
[(4S,5S)-5-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate

2D Structure

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2D Structure of Npc285354

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6944 69.44%
Caco-2 - 0.8967 89.67%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Nucleus 0.4555 45.55%
OATP2B1 inhibitior - 0.8563 85.63%
OATP1B1 inhibitior + 0.8442 84.42%
OATP1B3 inhibitior + 0.9517 95.17%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8678 86.78%
P-glycoprotein inhibitior + 0.6867 68.67%
P-glycoprotein substrate + 0.6433 64.33%
CYP3A4 substrate + 0.7397 73.97%
CYP2C9 substrate - 0.6228 62.28%
CYP2D6 substrate - 0.8566 85.66%
CYP3A4 inhibition - 0.8135 81.35%
CYP2C9 inhibition - 0.8861 88.61%
CYP2C19 inhibition - 0.8673 86.73%
CYP2D6 inhibition - 0.9003 90.03%
CYP1A2 inhibition - 0.7104 71.04%
CYP2C8 inhibition + 0.8028 80.28%
CYP inhibitory promiscuity - 0.7019 70.19%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5533 55.33%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9226 92.26%
Skin irritation - 0.8289 82.89%
Skin corrosion - 0.9444 94.44%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7180 71.80%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8581 85.81%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8178 81.78%
Acute Oral Toxicity (c) III 0.5708 57.08%
Estrogen receptor binding + 0.8186 81.86%
Androgen receptor binding + 0.7030 70.30%
Thyroid receptor binding + 0.5609 56.09%
Glucocorticoid receptor binding + 0.6549 65.49%
Aromatase binding + 0.5988 59.88%
PPAR gamma + 0.7369 73.69%
Honey bee toxicity - 0.6560 65.60%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.4811 48.11%

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 99.90% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.63% 97.09%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 97.00% 92.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.50% 89.00%
CHEMBL2581 P07339 Cathepsin D 96.46% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.93% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.31% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.90% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.50% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.47% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 92.17% 95.93%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 90.91% 95.71%
CHEMBL4208 P20618 Proteasome component C5 90.13% 90.00%
CHEMBL2996 Q05655 Protein kinase C delta 87.54% 97.79%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.25% 97.36%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.14% 94.62%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.75% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.56% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.37% 86.33%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.91% 94.23%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.74% 97.28%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.56% 83.00%
CHEMBL4530 P00488 Coagulation factor XIII 84.99% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.95% 99.15%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.79% 91.07%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 82.34% 89.44%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 82.06% 85.49%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.05% 92.62%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.63% 88.56%
CHEMBL2535 P11166 Glucose transporter 80.31% 98.75%

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.
Glycyrrhiza glabra
Glycyrrhiza inflata
Glycyrrhiza uralensis

Cross-Links

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PubChem 42607811
NPASS NPC285354