[6-[2-[4-[11-Acetyloxy-9-(2-methylpropanoyl)-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

Details

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Internal ID 1abde45a-f664-4d2b-af9c-ce5bdba7f3b4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [6-[2-[4-[11-acetyloxy-9-(2-methylpropanoyl)-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) CC1C(C(C(C(O1)OC2=CC=C(C=C2)C3CC(=O)NCCCN(CC(CCN3)OC(=O)C)C(=O)C(C)C)OC4C(C(C(C(O4)COC(=O)C5=CC=CC=C5)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=CC=C(C=C2)C3CC(=O)NCCCN(CC(CCN3)OC(=O)C)C(=O)C(C)C)OC4C(C(C(C(O4)COC(=O)C5=CC=CC=C5)O)O)O)O)O
InChI InChI=1S/C41H57N3O15/c1-22(2)38(52)44-18-8-16-43-31(46)19-29(42-17-15-28(20-44)56-24(4)45)25-11-13-27(14-12-25)57-41-37(35(50)32(47)23(3)55-41)59-40-36(51)34(49)33(48)30(58-40)21-54-39(53)26-9-6-5-7-10-26/h5-7,9-14,22-23,28-30,32-37,40-42,47-51H,8,15-21H2,1-4H3,(H,43,46)
InChI Key DIQSOQMQSPKMKJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H57N3O15
Molecular Weight 831.90 g/mol
Exact Mass 831.37896812 g/mol
Topological Polar Surface Area (TPSA) 252.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.07
H-Bond Acceptor 16
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[2-[4-[11-Acetyloxy-9-(2-methylpropanoyl)-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 - 0.6659 66.59%
Caco-2 - 0.8668 86.68%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6468 64.68%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.8494 84.94%
OATP1B3 inhibitior + 0.9129 91.29%
MATE1 inhibitior - 0.8820 88.20%
OCT2 inhibitior - 0.8537 85.37%
BSEP inhibitior + 0.9488 94.88%
P-glycoprotein inhibitior + 0.7432 74.32%
P-glycoprotein substrate + 0.6938 69.38%
CYP3A4 substrate + 0.7184 71.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8423 84.23%
CYP3A4 inhibition + 0.7090 70.90%
CYP2C9 inhibition - 0.8729 87.29%
CYP2C19 inhibition - 0.8674 86.74%
CYP2D6 inhibition - 0.8692 86.92%
CYP1A2 inhibition - 0.9164 91.64%
CYP2C8 inhibition + 0.6624 66.24%
CYP inhibitory promiscuity - 0.8726 87.26%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6330 63.30%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9123 91.23%
Skin irritation - 0.7985 79.85%
Skin corrosion - 0.9424 94.24%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7137 71.37%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.6073 60.73%
skin sensitisation - 0.8998 89.98%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.9334 93.34%
Acute Oral Toxicity (c) III 0.6125 61.25%
Estrogen receptor binding + 0.8069 80.69%
Androgen receptor binding + 0.6751 67.51%
Thyroid receptor binding + 0.5404 54.04%
Glucocorticoid receptor binding + 0.7057 70.57%
Aromatase binding - 0.5138 51.38%
PPAR gamma + 0.7577 75.77%
Honey bee toxicity - 0.7206 72.06%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.7037 70.37%

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
CHEMBL2581 P07339 Cathepsin D 99.54% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.32% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.25% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.94% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.29% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.48% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.41% 86.33%
CHEMBL3524 P56524 Histone deacetylase 4 92.92% 92.97%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.21% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.06% 89.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 91.28% 83.57%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 90.57% 83.00%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 90.28% 91.43%
CHEMBL226 P30542 Adenosine A1 receptor 90.07% 95.93%
CHEMBL5028 O14672 ADAM10 88.49% 97.50%
CHEMBL4208 P20618 Proteasome component C5 87.78% 90.00%
CHEMBL333 P08253 Matrix metalloproteinase-2 87.67% 96.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.81% 85.14%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.38% 94.80%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.71% 95.58%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.44% 97.25%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.08% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.43% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.25% 90.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.37% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.38% 96.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.17% 93.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.46% 95.83%

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 74941591
LOTUS LTS0090160
wikiData Q104981602