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N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]tetracosanamide

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 d715a3df-8ae3-4db2-945b-5412f944957f
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]tetracosanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H91NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-41(50)47-38(37-55-46-45(54)44(53)43(52)40(36-48)56-46)42(51)39(49)34-32-30-28-26-14-12-10-8-6-4-2/h38-40,42-46,48-49,51-54H,3-37H2,1-2H3,(H,47,50)
InChI Key VTJSVLNFQKAVEP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H91NO9
Molecular Weight 802.20 g/mol
Exact Mass 801.66938348 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 13.90
Atomic LogP (AlogP) 8.92
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]tetracosanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6881 68.81%
Caco-2 - 0.8602 86.02%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7698 76.98%
OATP2B1 inhibitior - 0.5601 56.01%
OATP1B1 inhibitior + 0.8787 87.87%
OATP1B3 inhibitior + 0.9204 92.04%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.5742 57.42%
P-glycoprotein inhibitior + 0.6559 65.59%
P-glycoprotein substrate - 0.6460 64.60%
CYP3A4 substrate + 0.6273 62.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8733 87.33%
CYP3A4 inhibition - 0.8312 83.12%
CYP2C9 inhibition - 0.9349 93.49%
CYP2C19 inhibition - 0.9192 91.92%
CYP2D6 inhibition - 0.8712 87.12%
CYP1A2 inhibition - 0.9021 90.21%
CYP2C8 inhibition - 0.8029 80.29%
CYP inhibitory promiscuity - 0.8912 89.12%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7091 70.91%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.8996 89.96%
Skin irritation - 0.8013 80.13%
Skin corrosion - 0.9615 96.15%
Ames mutagenesis - 0.9200 92.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3860 38.60%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.8811 88.11%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.6408 64.08%
Acute Oral Toxicity (c) III 0.6707 67.07%
Estrogen receptor binding + 0.7690 76.90%
Androgen receptor binding - 0.6876 68.76%
Thyroid receptor binding - 0.6182 61.82%
Glucocorticoid receptor binding - 0.5088 50.88%
Aromatase binding + 0.6281 62.81%
PPAR gamma + 0.6311 63.11%
Honey bee toxicity - 0.9047 90.47%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5239 52.39%
Fish aquatic toxicity - 0.6228 62.28%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.62% 83.82%
CHEMBL2581 P07339 Cathepsin D 98.55% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.50% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.45% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.48% 96.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.07% 92.86%
CHEMBL5255 O00206 Toll-like receptor 4 94.76% 92.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.19% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 91.80% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.66% 93.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.61% 92.08%
CHEMBL230 P35354 Cyclooxygenase-2 90.56% 89.63%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.73% 85.94%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.86% 96.47%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.82% 91.24%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.39% 82.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.05% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.24% 96.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.51% 98.05%
CHEMBL256 P0DMS8 Adenosine A3 receptor 84.39% 95.93%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.38% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.64% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.49% 91.81%
CHEMBL299 P17252 Protein kinase C alpha 82.40% 98.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.12% 95.89%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.58% 95.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.29% 95.50%
CHEMBL2514 O95665 Neurotensin receptor 2 80.64% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.55% 96.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.47% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.16% 97.09%

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 72982355
LOTUS LTS0028003
wikiData Q105292784