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(2Z,4Z)-N-[(E)-3-[(1S,11S,13R,15S)-15-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide

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 6d5ee1e7-8c5f-4dbb-856a-1514c7f5865e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines
IUPAC Name (2Z,4Z)-N-[(E)-3-[(1S,11S,13R,15S)-15-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H44N2O11/c1-3-4-5-6-12-27(39)34-13-8-10-21-15-23-17-24(45-33-29(35-19(2)37)31(41)30(40)26(18-36)46-33)16-22(43-23)14-20-9-7-11-25(38)28(20)32(42)44-21/h4-9,11-13,21-24,26,29-31,33,36,38,40-41H,3,10,14-18H2,1-2H3,(H,34,39)(H,35,37)/b5-4-,12-6-,13-8+/t21-,22-,23-,24-,26+,29+,30+,31+,33+/m0/s1
InChI Key JVMDGHNCVYGPGG-FEKMWAANSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H44N2O11
Molecular Weight 644.70 g/mol
Exact Mass 644.29451022 g/mol
Topological Polar Surface Area (TPSA) 193.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 1.28
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2Z,4Z)-N-[(E)-3-[(1S,11S,13R,15S)-15-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7128 71.28%
Caco-2 - 0.8616 86.16%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6235 62.35%
OATP2B1 inhibitior - 0.7133 71.33%
OATP1B1 inhibitior + 0.7487 74.87%
OATP1B3 inhibitior + 0.9392 93.92%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9097 90.97%
P-glycoprotein inhibitior + 0.7317 73.17%
P-glycoprotein substrate + 0.6995 69.95%
CYP3A4 substrate + 0.7148 71.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8697 86.97%
CYP3A4 inhibition - 0.8217 82.17%
CYP2C9 inhibition - 0.8527 85.27%
CYP2C19 inhibition - 0.7471 74.71%
CYP2D6 inhibition - 0.9363 93.63%
CYP1A2 inhibition - 0.7951 79.51%
CYP2C8 inhibition + 0.6803 68.03%
CYP inhibitory promiscuity - 0.7006 70.06%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6669 66.69%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9401 94.01%
Skin irritation - 0.8143 81.43%
Skin corrosion - 0.9479 94.79%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3940 39.40%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5854 58.54%
skin sensitisation - 0.8643 86.43%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.6704 67.04%
Estrogen receptor binding + 0.8550 85.50%
Androgen receptor binding + 0.6332 63.32%
Thyroid receptor binding - 0.4870 48.70%
Glucocorticoid receptor binding + 0.6640 66.40%
Aromatase binding + 0.5202 52.02%
PPAR gamma + 0.7865 78.65%
Honey bee toxicity - 0.7089 70.89%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8462 84.62%

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 99.27% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.21% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 97.04% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.59% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.49% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.38% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.94% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.53% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.57% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.29% 96.95%
CHEMBL2996 Q05655 Protein kinase C delta 88.68% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.06% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.32% 95.89%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.81% 96.39%
CHEMBL255 P29275 Adenosine A2b receptor 85.79% 98.59%
CHEMBL1951 P21397 Monoamine oxidase A 85.25% 91.49%
CHEMBL226 P30542 Adenosine A1 receptor 85.15% 95.93%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.88% 95.83%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.34% 93.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.87% 96.21%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.76% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.06% 100.00%
CHEMBL5028 O14672 ADAM10 80.96% 97.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.84% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.60% 86.33%

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 163188242
LOTUS LTS0213368
wikiData Q105135831