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(Z)-N-[2-hydroxy-3-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2R)-2-hydroxy-5-methylidene-1-bicyclo[2.2.2]octanyl]-4,4-dimethyl-5-oxohept-6-enamide

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 15934044-d2f7-4e8b-9bb1-64c101a24f98
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name (Z)-N-[2-hydroxy-3-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2R)-2-hydroxy-5-methylidene-1-bicyclo[2.2.2]octanyl]-4,4-dimethyl-5-oxohept-6-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H43NO11/c1-16-13-31(10-6-17(16)12-22(31)36)11-7-21(35)30(2,3)9-8-23(37)32-24-19(5-4-18(14-33)25(24)38)42-29-28(41)27(40)26(39)20(15-34)43-29/h4-5,7,11,17,20,22,26-29,33-34,36,38-41H,1,6,8-10,12-15H2,2-3H3,(H,32,37)/b11-7-/t17?,20?,22-,26?,27?,28?,29?,31?/m1/s1
InChI Key XDLJWEMESHGSFA-ZIAWWRQESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H43NO11
Molecular Weight 605.70 g/mol
Exact Mass 605.28361119 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 1.04
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (Z)-N-[2-hydroxy-3-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2R)-2-hydroxy-5-methylidene-1-bicyclo[2.2.2]octanyl]-4,4-dimethyl-5-oxohept-6-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7120 71.20%
Caco-2 - 0.8823 88.23%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6084 60.84%
OATP2B1 inhibitior - 0.7180 71.80%
OATP1B1 inhibitior + 0.8135 81.35%
OATP1B3 inhibitior + 0.9228 92.28%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9526 95.26%
BSEP inhibitior + 0.6474 64.74%
P-glycoprotein inhibitior + 0.6477 64.77%
P-glycoprotein substrate + 0.5902 59.02%
CYP3A4 substrate + 0.7283 72.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8708 87.08%
CYP3A4 inhibition - 0.9204 92.04%
CYP2C9 inhibition - 0.8042 80.42%
CYP2C19 inhibition - 0.7209 72.09%
CYP2D6 inhibition - 0.8650 86.50%
CYP1A2 inhibition - 0.8194 81.94%
CYP2C8 inhibition + 0.7913 79.13%
CYP inhibitory promiscuity - 0.8259 82.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6654 66.54%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9281 92.81%
Skin irritation - 0.7591 75.91%
Skin corrosion - 0.9319 93.19%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4345 43.45%
Micronuclear + 0.6900 69.00%
Hepatotoxicity - 0.7173 71.73%
skin sensitisation - 0.8345 83.45%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7479 74.79%
Acute Oral Toxicity (c) III 0.6740 67.40%
Estrogen receptor binding + 0.8034 80.34%
Androgen receptor binding + 0.6759 67.59%
Thyroid receptor binding - 0.5353 53.53%
Glucocorticoid receptor binding + 0.6763 67.63%
Aromatase binding + 0.6486 64.86%
PPAR gamma + 0.6375 63.75%
Honey bee toxicity - 0.6922 69.22%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9883 98.83%

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 99.18% 91.11%
CHEMBL220 P22303 Acetylcholinesterase 97.77% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.63% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.61% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.43% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.34% 89.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 92.69% 89.62%
CHEMBL2581 P07339 Cathepsin D 90.15% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.88% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 87.92% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.92% 95.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.60% 96.61%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.27% 85.31%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.24% 96.90%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.45% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.63% 99.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.53% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.52% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.37% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.37% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.30% 99.23%
CHEMBL5028 O14672 ADAM10 81.36% 97.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.34% 89.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.18% 94.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.69% 94.00%

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 162820844
LOTUS LTS0168171
wikiData Q105325804