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N-[(2S,3S,4R)-1,3,4-trihydroxy-21-methyltricosan-2-yl]hexacosanamide

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 910cfc4c-420f-4fea-926d-015f0e86e876
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
IUPAC Name N-[(2S,3S,4R)-1,3,4-trihydroxy-21-methyltricosan-2-yl]hexacosanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H101NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-38-41-44-49(54)51-47(45-52)50(55)48(53)43-40-37-34-31-28-25-23-22-24-27-30-33-36-39-42-46(3)5-2/h46-48,50,52-53,55H,4-45H2,1-3H3,(H,51,54)/t46?,47-,48+,50-/m0/s1
InChI Key LXRVXBFTUIHPMV-UHRPCDMCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C50H101NO4
Molecular Weight 780.30 g/mol
Exact Mass 779.77306070 g/mol
Topological Polar Surface Area (TPSA) 89.80 Ų
XlogP 20.60
Atomic LogP (AlogP) 14.86
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 46

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[(2S,3S,4R)-1,3,4-trihydroxy-21-methyltricosan-2-yl]hexacosanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8182 81.82%
Caco-2 - 0.8342 83.42%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7798 77.98%
OATP2B1 inhibitior - 0.5620 56.20%
OATP1B1 inhibitior + 0.9122 91.22%
OATP1B3 inhibitior + 0.9113 91.13%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8291 82.91%
BSEP inhibitior + 0.8091 80.91%
P-glycoprotein inhibitior + 0.5813 58.13%
P-glycoprotein substrate - 0.5551 55.51%
CYP3A4 substrate + 0.5110 51.10%
CYP2C9 substrate - 0.5905 59.05%
CYP2D6 substrate - 0.8415 84.15%
CYP3A4 inhibition - 0.7626 76.26%
CYP2C9 inhibition - 0.7602 76.02%
CYP2C19 inhibition - 0.8706 87.06%
CYP2D6 inhibition - 0.6225 62.25%
CYP1A2 inhibition - 0.5800 58.00%
CYP2C8 inhibition - 0.9169 91.69%
CYP inhibitory promiscuity - 0.8435 84.35%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.7228 72.28%
Eye corrosion - 0.9806 98.06%
Eye irritation - 0.8752 87.52%
Skin irritation - 0.8918 89.18%
Skin corrosion - 0.9848 98.48%
Ames mutagenesis - 0.9400 94.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6422 64.22%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.5959 59.59%
skin sensitisation - 0.9093 90.93%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity - 0.7000 70.00%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity + 0.6126 61.26%
Acute Oral Toxicity (c) III 0.6771 67.71%
Estrogen receptor binding + 0.7176 71.76%
Androgen receptor binding - 0.7244 72.44%
Thyroid receptor binding - 0.5323 53.23%
Glucocorticoid receptor binding + 0.5684 56.84%
Aromatase binding + 0.5545 55.45%
PPAR gamma + 0.6048 60.48%
Honey bee toxicity - 0.9800 98.00%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity + 0.5404 54.04%
Fish aquatic toxicity - 0.6949 69.49%

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
CHEMBL2581 P07339 Cathepsin D 98.91% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.15% 97.29%
CHEMBL230 P35354 Cyclooxygenase-2 97.70% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.13% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.17% 92.86%
CHEMBL4040 P28482 MAP kinase ERK2 94.99% 83.82%
CHEMBL299 P17252 Protein kinase C alpha 92.44% 98.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.32% 96.09%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 92.20% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.65% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.44% 96.47%
CHEMBL2885 P07451 Carbonic anhydrase III 88.06% 87.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.55% 90.71%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.64% 91.81%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.61% 85.94%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.44% 89.34%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 85.43% 92.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.37% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 84.32% 94.73%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.66% 98.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.02% 91.24%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.92% 98.05%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.79% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.77% 95.71%
CHEMBL5255 O00206 Toll-like receptor 4 81.51% 92.50%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.47% 92.29%
CHEMBL2514 O95665 Neurotensin receptor 2 80.12% 100.00%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 80.08% 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 102442730
LOTUS LTS0185386
wikiData Q105159047