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Ulleungoside

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 903d3417-b7c6-4c9a-a68b-07c95478bb21
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name N-[7-methyl-1,4-dioxo-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxynaphthalen-2-yl]acetamide
SMILES (Canonical) CC1C(C(C(C(O1)OC2=CC3=C(C=C2C)C(=O)C(=CC3=O)NC(=O)C)O)O)O
SMILES (Isomeric) C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2C)C(=O)C(=CC3=O)NC(=O)C)O)O)O
InChI InChI=1S/C19H21NO8/c1-7-4-11-10(13(22)6-12(16(11)24)20-9(3)21)5-14(7)28-19-18(26)17(25)15(23)8(2)27-19/h4-6,8,15,17-19,23,25-26H,1-3H3,(H,20,21)/t8-,15+,17+,18+,19-/m0/s1
InChI Key SOCBGYMGWFKUEZ-LMHMEABLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C19H21NO8
Molecular Weight 391.40 g/mol
Exact Mass 391.12671663 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -0.40
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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N-(7-methyl-1,4-dioxo-6-((2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxynaphthalen-2-yl)acetamide
N-[7-methyl-1,4-dioxo-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxynaphthalen-2-yl]acetamide
RefChem:193001
CHEMBL4126044
CHEBI:207392
BDBM50269632

2D Structure

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2D Structure of Ulleungoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6613 66.13%
Caco-2 - 0.6136 61.36%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4612 46.12%
OATP2B1 inhibitior - 0.8558 85.58%
OATP1B1 inhibitior + 0.9216 92.16%
OATP1B3 inhibitior + 0.9433 94.33%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.5517 55.17%
P-glycoprotein inhibitior - 0.7460 74.60%
P-glycoprotein substrate - 0.6415 64.15%
CYP3A4 substrate + 0.6147 61.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8790 87.90%
CYP3A4 inhibition - 0.7776 77.76%
CYP2C9 inhibition - 0.8823 88.23%
CYP2C19 inhibition - 0.8226 82.26%
CYP2D6 inhibition - 0.9315 93.15%
CYP1A2 inhibition - 0.8842 88.42%
CYP2C8 inhibition - 0.8138 81.38%
CYP inhibitory promiscuity - 0.6091 60.91%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5086 50.86%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9704 97.04%
Skin irritation - 0.8130 81.30%
Skin corrosion - 0.9562 95.62%
Ames mutagenesis - 0.5254 52.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5449 54.49%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8761 87.61%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.6493 64.93%
Acute Oral Toxicity (c) III 0.6240 62.40%
Estrogen receptor binding + 0.5701 57.01%
Androgen receptor binding - 0.6139 61.39%
Thyroid receptor binding - 0.5275 52.75%
Glucocorticoid receptor binding - 0.4863 48.63%
Aromatase binding - 0.5922 59.22%
PPAR gamma - 0.5713 57.13%
Honey bee toxicity - 0.8515 85.15%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9184 91.84%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 560 nM
 IC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.23% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.01% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.69% 97.36%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 92.35% 81.11%
CHEMBL3401 O75469 Pregnane X receptor 92.06% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.32% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.84% 85.14%
CHEMBL2581 P07339 Cathepsin D 90.35% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.10% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 89.19% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.83% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.59% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.71% 96.90%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.11% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.50% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.25% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.05% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.04% 91.07%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 132606955
LOTUS LTS0006998
wikiData Q105256842