PlantaeDB Logo
Login Sign-up

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[1-methyl-4-(6-methylhept-5-en-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 8f5926bc-3f3f-4db2-a5c3-0429ce0a9c42
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-methylhept-5-en-2-yl)cyclohex-2-en-1-yl]oxyoxan-3-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H39NO6/c1-14(2)7-6-8-15(3)17-9-11-23(5,12-10-17)30-22-19(24-16(4)26)21(28)20(27)18(13-25)29-22/h7,9,11,15,17-22,25,27-28H,6,8,10,12-13H2,1-5H3,(H,24,26)
InChI Key SGHQZCXISQZLSS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C23H39NO6
Molecular Weight 425.60 g/mol
Exact Mass 425.27773796 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.05
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[1-methyl-4-(6-methylhept-5-en-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 - 0.6640 66.40%
Caco-2 - 0.7590 75.90%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8055 80.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7238 72.38%
OATP1B3 inhibitior + 0.8946 89.46%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.7776 77.76%
BSEP inhibitior - 0.4929 49.29%
P-glycoprotein inhibitior - 0.6153 61.53%
P-glycoprotein substrate - 0.7082 70.82%
CYP3A4 substrate + 0.6444 64.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8739 87.39%
CYP3A4 inhibition - 0.9158 91.58%
CYP2C9 inhibition - 0.8452 84.52%
CYP2C19 inhibition - 0.8604 86.04%
CYP2D6 inhibition - 0.9183 91.83%
CYP1A2 inhibition - 0.8879 88.79%
CYP2C8 inhibition - 0.7918 79.18%
CYP inhibitory promiscuity - 0.7069 70.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6598 65.98%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9800 98.00%
Skin irritation - 0.7522 75.22%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8395 83.95%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.5973 59.73%
skin sensitisation - 0.8327 83.27%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5537 55.37%
Acute Oral Toxicity (c) III 0.6712 67.12%
Estrogen receptor binding + 0.5311 53.11%
Androgen receptor binding - 0.5671 56.71%
Thyroid receptor binding + 0.5558 55.58%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding - 0.5118 51.18%
PPAR gamma + 0.5468 54.68%
Honey bee toxicity - 0.7667 76.67%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.8400 84.00%
Fish aquatic toxicity + 0.9226 92.26%

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 97.24% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.06% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.89% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.41% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.99% 93.56%
CHEMBL226 P30542 Adenosine A1 receptor 91.95% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.72% 97.25%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.88% 91.24%
CHEMBL2581 P07339 Cathepsin D 90.48% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.17% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.41% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.35% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.63% 96.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.56% 95.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.36% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.90% 89.50%
CHEMBL3401 O75469 Pregnane X receptor 84.67% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.32% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.93% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.76% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.88% 92.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.73% 97.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.24% 98.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.42% 99.17%
CHEMBL2514 O95665 Neurotensin receptor 2 80.44% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.33% 96.90%

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 162815043
LOTUS LTS0243001
wikiData Q104197268