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[6-[2-[4-(11-Acetyloxy-4-oxo-1,5,9-triazacyclotridec-2-yl)phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

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 134c36e4-80a1-4775-862e-08dacac6f984
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [6-[2-[4-(11-acetyloxy-4-oxo-1,5,9-triazacyclotridec-2-yl)phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H51N3O14/c1-20-29(43)32(46)34(54-36-33(47)31(45)30(44)27(53-36)19-49-35(48)23-7-4-3-5-8-23)37(50-20)52-24-11-9-22(10-12-24)26-17-28(42)40-15-6-14-38-18-25(13-16-39-26)51-21(2)41/h3-5,7-12,20,25-27,29-34,36-39,43-47H,6,13-19H2,1-2H3,(H,40,42)
InChI Key ZOZODACRUKLCRI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H51N3O14
Molecular Weight 761.80 g/mol
Exact Mass 761.33710331 g/mol
Topological Polar Surface Area (TPSA) 244.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -0.97
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[2-[4-(11-Acetyloxy-4-oxo-1,5,9-triazacyclotridec-2-yl)phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6434 64.34%
Caco-2 - 0.8702 87.02%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6698 66.98%
OATP2B1 inhibitior - 0.7170 71.70%
OATP1B1 inhibitior + 0.8418 84.18%
OATP1B3 inhibitior + 0.9287 92.87%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8537 85.37%
BSEP inhibitior + 0.9226 92.26%
P-glycoprotein inhibitior + 0.7043 70.43%
P-glycoprotein substrate + 0.5935 59.35%
CYP3A4 substrate + 0.7037 70.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8338 83.38%
CYP3A4 inhibition - 0.5874 58.74%
CYP2C9 inhibition - 0.8888 88.88%
CYP2C19 inhibition - 0.8767 87.67%
CYP2D6 inhibition - 0.8591 85.91%
CYP1A2 inhibition - 0.8413 84.13%
CYP2C8 inhibition + 0.7083 70.83%
CYP inhibitory promiscuity - 0.8308 83.08%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6725 67.25%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9193 91.93%
Skin irritation - 0.7912 79.12%
Skin corrosion - 0.9466 94.66%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7679 76.79%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8949 89.49%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8941 89.41%
Acute Oral Toxicity (c) III 0.6452 64.52%
Estrogen receptor binding + 0.8110 81.10%
Androgen receptor binding + 0.5989 59.89%
Thyroid receptor binding + 0.5179 51.79%
Glucocorticoid receptor binding + 0.6574 65.74%
Aromatase binding + 0.5216 52.16%
PPAR gamma + 0.6835 68.35%
Honey bee toxicity - 0.7480 74.80%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.4898 48.98%

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
CHEMBL3137262 O60341 LSD1/CoREST complex 99.32% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.64% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.09% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 97.72% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.56% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.20% 86.33%
CHEMBL3524 P56524 Histone deacetylase 4 94.64% 92.97%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 92.34% 83.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.33% 89.00%
CHEMBL4208 P20618 Proteasome component C5 90.95% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.66% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 89.95% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.86% 99.23%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.71% 95.58%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.06% 97.36%
CHEMBL221 P23219 Cyclooxygenase-1 83.77% 90.17%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.46% 89.67%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.64% 96.39%
CHEMBL3401 O75469 Pregnane X receptor 82.36% 94.73%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 82.13% 91.43%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.79% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.64% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 80.95% 92.50%
CHEMBL5028 O14672 ADAM10 80.93% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.73% 97.25%

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.
Meehania urticifolia

Cross-Links

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PubChem 75079869
LOTUS LTS0098112
wikiData Q105380797