[9-Butanoyl-2-[4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-4-oxo-1,5,9-triazacyclotridec-11-yl] acetate

Details

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Internal ID c253861a-db41-4566-abb3-84bf963c394c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [9-butanoyl-2-[4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-4-oxo-1,5,9-triazacyclotridec-11-yl] acetate
SMILES (Canonical) CCCC(=O)N1CCCNC(=O)CC(NCCC(C1)OC(=O)C)C2=CC=C(C=C2)OC3C(C(C(C(O3)C)O)O)OC4C(C(C(C(O4)CO)O)O)O
SMILES (Isomeric) CCCC(=O)N1CCCNC(=O)CC(NCCC(C1)OC(=O)C)C2=CC=C(C=C2)OC3C(C(C(C(O3)C)O)O)OC4C(C(C(C(O4)CO)O)O)O
InChI InChI=1S/C34H53N3O14/c1-4-6-26(41)37-14-5-12-36-25(40)15-23(35-13-11-22(16-37)48-19(3)39)20-7-9-21(10-8-20)49-34-32(30(45)27(42)18(2)47-34)51-33-31(46)29(44)28(43)24(17-38)50-33/h7-10,18,22-24,27-35,38,42-46H,4-6,11-17H2,1-3H3,(H,36,40)
InChI Key DKJADYHAHKLZJZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H53N3O14
Molecular Weight 727.80 g/mol
Exact Mass 727.35275337 g/mol
Topological Polar Surface Area (TPSA) 246.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -1.79
H-Bond Acceptor 15
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 [9-Butanoyl-2-[4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-4-oxo-1,5,9-triazacyclotridec-11-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5162 51.62%
Caco-2 - 0.8724 87.24%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5847 58.47%
OATP2B1 inhibitior - 0.8602 86.02%
OATP1B1 inhibitior + 0.8595 85.95%
OATP1B3 inhibitior + 0.9127 91.27%
MATE1 inhibitior - 0.9012 90.12%
OCT2 inhibitior - 0.9037 90.37%
BSEP inhibitior + 0.9128 91.28%
P-glycoprotein inhibitior + 0.6937 69.37%
P-glycoprotein substrate + 0.6867 68.67%
CYP3A4 substrate + 0.7085 70.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8369 83.69%
CYP3A4 inhibition + 0.6170 61.70%
CYP2C9 inhibition - 0.8541 85.41%
CYP2C19 inhibition - 0.8958 89.58%
CYP2D6 inhibition - 0.8289 82.89%
CYP1A2 inhibition - 0.9227 92.27%
CYP2C8 inhibition + 0.5660 56.60%
CYP inhibitory promiscuity - 0.8765 87.65%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6267 62.67%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9239 92.39%
Skin irritation - 0.7970 79.70%
Skin corrosion - 0.9417 94.17%
Ames mutagenesis - 0.7070 70.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6849 68.49%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.6853 68.53%
skin sensitisation - 0.8951 89.51%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8487 84.87%
Acute Oral Toxicity (c) III 0.6214 62.14%
Estrogen receptor binding + 0.8221 82.21%
Androgen receptor binding + 0.5542 55.42%
Thyroid receptor binding - 0.5457 54.57%
Glucocorticoid receptor binding + 0.6611 66.11%
Aromatase binding + 0.5819 58.19%
PPAR gamma + 0.7211 72.11%
Honey bee toxicity - 0.7476 74.76%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.6990 69.90%

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 99.48% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.98% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.61% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.57% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 96.25% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.60% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 94.48% 91.49%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.84% 92.94%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 90.45% 94.80%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.96% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.81% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.22% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.12% 99.23%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.47% 95.83%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.19% 97.36%
CHEMBL220 P22303 Acetylcholinesterase 87.17% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.24% 94.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.06% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 86.01% 98.59%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 85.67% 90.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.51% 96.21%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.73% 85.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.37% 94.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.83% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.62% 93.56%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.61% 95.58%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.50% 100.00%
CHEMBL4208 P20618 Proteasome component C5 82.26% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.38% 99.17%
CHEMBL333 P08253 Matrix metalloproteinase-2 81.31% 96.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.73% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.47% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.23% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.12% 91.24%

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 75080041
LOTUS LTS0149022
wikiData Q104983330