PlantaeDB Logo
Login Sign-up

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-10-en-2-yl]-2-hydroxytetracosanamide

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 2f2a43b0-858a-46e6-8ff7-68d5e84a4d97
Taxonomy Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids
IUPAC Name N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-10-en-2-yl]-2-hydroxytetracosanamide
SMILES (Canonical) CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCC=CCCCCCCC)O)O)O
SMILES (Isomeric) CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCC=CCCCCCCC)O)O)O
InChI InChI=1S/C48H93NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h16,25,39-46,48,50-56H,3-15,17-24,26-38H2,1-2H3,(H,49,57)
InChI Key HUHVDCYMYIXOIN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C48H93NO10
Molecular Weight 844.30 g/mol
Exact Mass 843.67994816 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 13.30
Atomic LogP (AlogP) 8.45
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 41

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-10-en-2-yl]-2-hydroxytetracosanamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5955 59.55%
Caco-2 - 0.8651 86.51%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7759 77.59%
OATP2B1 inhibitior - 0.5662 56.62%
OATP1B1 inhibitior + 0.8241 82.41%
OATP1B3 inhibitior + 0.9207 92.07%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8572 85.72%
P-glycoprotein inhibitior + 0.6709 67.09%
P-glycoprotein substrate - 0.6137 61.37%
CYP3A4 substrate + 0.6535 65.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8690 86.90%
CYP3A4 inhibition - 0.7519 75.19%
CYP2C9 inhibition - 0.9321 93.21%
CYP2C19 inhibition - 0.9108 91.08%
CYP2D6 inhibition - 0.8519 85.19%
CYP1A2 inhibition - 0.8906 89.06%
CYP2C8 inhibition - 0.6647 66.47%
CYP inhibitory promiscuity - 0.8718 87.18%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6977 69.77%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9073 90.73%
Skin irritation - 0.7752 77.52%
Skin corrosion - 0.9566 95.66%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7005 70.05%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.7575 75.75%
skin sensitisation - 0.8711 87.11%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.4577 45.77%
Acute Oral Toxicity (c) III 0.6652 66.52%
Estrogen receptor binding + 0.7886 78.86%
Androgen receptor binding - 0.5066 50.66%
Thyroid receptor binding - 0.6000 60.00%
Glucocorticoid receptor binding - 0.4908 49.08%
Aromatase binding + 0.6096 60.96%
PPAR gamma + 0.6534 65.34%
Honey bee toxicity - 0.8811 88.11%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5726 57.26%
Fish aquatic toxicity - 0.4245 42.45%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 98.70% 99.17%
CHEMBL2581 P07339 Cathepsin D 98.56% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.66% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.70% 92.86%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.48% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 95.67% 83.82%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.98% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.79% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 91.92% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 91.76% 92.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.20% 92.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.63% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.34% 91.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.27% 96.47%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.04% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.41% 96.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.48% 89.34%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.65% 95.58%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.56% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.38% 82.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.95% 96.95%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.85% 91.81%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.59% 94.66%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.54% 98.05%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.60% 85.94%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.08% 95.71%
CHEMBL2514 O95665 Neurotensin receptor 2 81.89% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.57% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.27% 89.00%

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.
Gynura divaricata

Cross-Links

Top
PubChem 162983114
LOTUS LTS0133719
wikiData Q105033789