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2-[(2S,4E)-4-[(2E,4E,6E,8E,10Z,12Z)-11,13-dichloro-1-hydroxytetradeca-2,4,6,8,10,12-hexaenylidene]-1-[(2S,3R,4R,5R)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(2R,3R,4R,5S)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl]acetamide

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 83fe45d8-5598-4e74-8e59-d63ea96f993d
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 2-[(2S,4E)-4-[(2E,4E,6E,8E,10Z,12Z)-11,13-dichloro-1-hydroxytetradeca-2,4,6,8,10,12-hexaenylidene]-1-[(2S,3R,4R,5R)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(2R,3R,4R,5S)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H46Cl2N2O15/c1-17(37)13-19(38)11-9-7-5-4-6-8-10-12-21(41)25-27(45)20(14-24(39)43)40(33(25)49)34-31(28(46)22(42)15-51-34)55-35-30(48)29(47)23(16-52-35)54-36-32(50-3)26(44)18(2)53-36/h4-13,18,20,22-23,26,28-32,34-36,41-42,44,46-48H,14-16H2,1-3H3,(H2,39,43)/b5-4+,8-6+,9-7+,12-10+,17-13-,19-11-,25-21+/t18-,20-,22+,23+,26+,28+,29+,30+,31+,32+,34-,35+,36+/m0/s1
InChI Key NLZFTTQPFPQXDX-HSRQUTCXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H46Cl2N2O15
Molecular Weight 817.70 g/mol
Exact Mass 816.2275242 g/mol
Topological Polar Surface Area (TPSA) 257.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -0.01
H-Bond Acceptor 15
H-Bond Donor 7
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(2S,4E)-4-[(2E,4E,6E,8E,10Z,12Z)-11,13-dichloro-1-hydroxytetradeca-2,4,6,8,10,12-hexaenylidene]-1-[(2S,3R,4R,5R)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(2R,3R,4R,5S)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl]acetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6488 64.88%
Caco-2 - 0.8702 87.02%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.3777 37.77%
OATP2B1 inhibitior - 0.7172 71.72%
OATP1B1 inhibitior + 0.8353 83.53%
OATP1B3 inhibitior + 0.9371 93.71%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9452 94.52%
P-glycoprotein inhibitior + 0.6966 69.66%
P-glycoprotein substrate + 0.7222 72.22%
CYP3A4 substrate + 0.7156 71.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8685 86.85%
CYP3A4 inhibition - 0.7555 75.55%
CYP2C9 inhibition - 0.8278 82.78%
CYP2C19 inhibition - 0.7809 78.09%
CYP2D6 inhibition - 0.8952 89.52%
CYP1A2 inhibition - 0.9030 90.30%
CYP2C8 inhibition + 0.6232 62.32%
CYP inhibitory promiscuity - 0.9197 91.97%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7638 76.38%
Carcinogenicity (trinary) Danger 0.4402 44.02%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.9154 91.54%
Skin irritation - 0.7761 77.61%
Skin corrosion - 0.9255 92.55%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3656 36.56%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.5197 51.97%
skin sensitisation - 0.8571 85.71%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8822 88.22%
Acute Oral Toxicity (c) III 0.5797 57.97%
Estrogen receptor binding + 0.8322 83.22%
Androgen receptor binding + 0.5942 59.42%
Thyroid receptor binding + 0.5819 58.19%
Glucocorticoid receptor binding + 0.7322 73.22%
Aromatase binding + 0.5905 59.05%
PPAR gamma + 0.7766 77.66%
Honey bee toxicity - 0.6447 64.47%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity - 0.4322 43.22%

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 98.74% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.14% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.04% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.46% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.89% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 91.15% 91.19%
CHEMBL2581 P07339 Cathepsin D 91.11% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.58% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.30% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.78% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.61% 93.00%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 84.20% 91.83%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.44% 96.00%
CHEMBL4208 P20618 Proteasome component C5 82.27% 90.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.16% 97.36%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.02% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.87% 95.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.72% 95.71%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 80.08% 88.00%

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 163015731
LOTUS LTS0207087
wikiData Q105181656