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(Z)-N-[2-hydroxy-3-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S)-2-hydroxy-3-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 2223a9cf-ee2e-49a3-9c4b-c9b3e1a9a356
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-[(2S)-2-hydroxy-3-methylidene-1-bicyclo[2.2.2]octanyl]-4,4-dimethyl-5-oxohept-6-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H43NO11/c1-16-17-6-11-31(12-7-17,28(16)41)13-8-21(35)30(2,3)10-9-22(36)32-23-19(5-4-18(14-33)24(23)37)42-29-27(40)26(39)25(38)20(15-34)43-29/h4-5,8,13,17,20,25-29,33-34,37-41H,1,6-7,9-12,14-15H2,2-3H3,(H,32,36)/b13-8-/t17?,20?,25?,26?,27?,28-,29?,31?/m0/s1
InChI Key LNFWBEMAQKSEOI-FTFMEUTMSA-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 0.70
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-[(2S)-2-hydroxy-3-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 - 0.8797 87.97%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6084 60.84%
OATP2B1 inhibitior - 0.7185 71.85%
OATP1B1 inhibitior + 0.8183 81.83%
OATP1B3 inhibitior + 0.9228 92.28%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9526 95.26%
BSEP inhibitior + 0.6615 66.15%
P-glycoprotein inhibitior + 0.6453 64.53%
P-glycoprotein substrate + 0.5177 51.77%
CYP3A4 substrate + 0.7204 72.04%
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 + 0.7794 77.94%
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 - 0.9288 92.88%
Skin irritation - 0.7591 75.91%
Skin corrosion - 0.9319 93.19%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4463 44.63%
Micronuclear + 0.6900 69.00%
Hepatotoxicity - 0.6673 66.73%
skin sensitisation - 0.8345 83.45%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7771 77.71%
Acute Oral Toxicity (c) III 0.6740 67.40%
Estrogen receptor binding + 0.8153 81.53%
Androgen receptor binding + 0.6709 67.09%
Thyroid receptor binding - 0.5304 53.04%
Glucocorticoid receptor binding + 0.6787 67.87%
Aromatase binding + 0.6489 64.89%
PPAR gamma + 0.6445 64.45%
Honey bee toxicity - 0.7045 70.45%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5900 59.00%
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 98.94% 91.11%
CHEMBL220 P22303 Acetylcholinesterase 96.37% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.37% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.08% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.81% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.56% 97.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.34% 89.62%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.49% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.83% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 89.62% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.59% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.54% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.68% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.45% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.20% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.65% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.58% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.49% 96.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.39% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.82% 99.23%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.69% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.38% 94.33%
CHEMBL5028 O14672 ADAM10 80.13% 97.50%

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.
There are no matching plants.

Cross-Links

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PubChem 162820842
LOTUS LTS0256673
wikiData Q105154324