PlantaeDB Logo
Login Sign-up

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[1-methyl-4-(6-oxoheptan-2-yl)cyclohex-2-en-1-yl]oxyoxan-3-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

Top
Internal ID a872dfb5-356d-4062-a651-e0d79b3056a1
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines
IUPAC Name N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[1-methyl-4-(6-oxoheptan-2-yl)cyclohex-2-en-1-yl]oxyoxan-3-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H37NO7/c1-13(6-5-7-14(2)25)16-8-10-22(4,11-9-16)30-21-18(23-15(3)26)20(28)19(27)17(12-24)29-21/h8,10,13,16-21,24,27-28H,5-7,9,11-12H2,1-4H3,(H,23,26)
InChI Key KTKUDUWUIRLZEZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C22H37NO7
Molecular Weight 427.50 g/mol
Exact Mass 427.25700252 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.07
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[1-methyl-4-(6-oxoheptan-2-yl)cyclohex-2-en-1-yl]oxyoxan-3-yl]acetamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8859 88.59%
Caco-2 - 0.7702 77.02%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7606 76.06%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.7624 76.24%
OATP1B3 inhibitior + 0.9067 90.67%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.4691 46.91%
P-glycoprotein inhibitior - 0.5951 59.51%
P-glycoprotein substrate - 0.5726 57.26%
CYP3A4 substrate + 0.6590 65.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8795 87.95%
CYP3A4 inhibition - 0.7588 75.88%
CYP2C9 inhibition - 0.8777 87.77%
CYP2C19 inhibition - 0.8748 87.48%
CYP2D6 inhibition - 0.9265 92.65%
CYP1A2 inhibition - 0.9409 94.09%
CYP2C8 inhibition - 0.7529 75.29%
CYP inhibitory promiscuity - 0.8137 81.37%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6737 67.37%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9757 97.57%
Skin irritation - 0.7663 76.63%
Skin corrosion - 0.9484 94.84%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7999 79.99%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.5175 51.75%
skin sensitisation - 0.8737 87.37%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.5278 52.78%
Acute Oral Toxicity (c) III 0.6500 65.00%
Estrogen receptor binding + 0.5337 53.37%
Androgen receptor binding - 0.5972 59.72%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.4705 47.05%
Aromatase binding - 0.4916 49.16%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.7706 77.06%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.8000 80.00%
Fish aquatic toxicity + 0.8944 89.44%

Targets

Top

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.00% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.78% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.79% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.25% 97.25%
CHEMBL2581 P07339 Cathepsin D 92.43% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.23% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.19% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.34% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.77% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.57% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.66% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.85% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 86.30% 95.93%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.67% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.67% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 85.65% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.54% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.97% 95.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.98% 98.05%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.55% 95.83%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.51% 94.00%
CHEMBL2514 O95665 Neurotensin receptor 2 82.74% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.92% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 81.91% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.19% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.03% 90.71%

Plants that contains it

Top
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

Top
PubChem 163017464
LOTUS LTS0036039
wikiData Q104170590