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(2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-13-en-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 cd929101-e405-48de-a1ac-938312e1df96
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
IUPAC Name (2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-13-en-2-yl]tetracosanamide
SMILES (Canonical) CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CCCCCCCCC=CCCCC)O)O)O
SMILES (Isomeric) CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCC/C=C/CCCC)O)O)O
InChI InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h10,12,38-41,44-47H,3-9,11,13-37H2,1-2H3,(H,43,48)/b12-10+/t38-,39+,40+,41-/m0/s1
InChI Key YDHNOAUIRZGNQL-KCFWTKCISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H83NO5
Molecular Weight 682.10 g/mol
Exact Mass 681.62712475 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 14.90
Atomic LogP (AlogP) 10.63
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 38

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-13-en-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 + 0.8634 86.34%
Caco-2 - 0.8550 85.50%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8131 81.31%
OATP2B1 inhibitior - 0.5636 56.36%
OATP1B1 inhibitior + 0.8679 86.79%
OATP1B3 inhibitior + 0.9104 91.04%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8879 88.79%
BSEP inhibitior + 0.8351 83.51%
P-glycoprotein inhibitior + 0.5822 58.22%
P-glycoprotein substrate - 0.6435 64.35%
CYP3A4 substrate + 0.5387 53.87%
CYP2C9 substrate - 0.6085 60.85%
CYP2D6 substrate - 0.8448 84.48%
CYP3A4 inhibition - 0.8064 80.64%
CYP2C9 inhibition - 0.6822 68.22%
CYP2C19 inhibition - 0.8802 88.02%
CYP2D6 inhibition + 0.5100 51.00%
CYP1A2 inhibition + 0.5962 59.62%
CYP2C8 inhibition - 0.8654 86.54%
CYP inhibitory promiscuity - 0.8268 82.68%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.7225 72.25%
Eye corrosion - 0.9822 98.22%
Eye irritation - 0.8840 88.40%
Skin irritation - 0.8722 87.22%
Skin corrosion - 0.9834 98.34%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4492 44.92%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.6838 68.38%
skin sensitisation - 0.9076 90.76%
Respiratory toxicity - 0.7000 70.00%
Reproductive toxicity - 0.7243 72.43%
Mitochondrial toxicity - 0.7375 73.75%
Nephrotoxicity + 0.4943 49.43%
Acute Oral Toxicity (c) III 0.5952 59.52%
Estrogen receptor binding + 0.7235 72.35%
Androgen receptor binding - 0.5265 52.65%
Thyroid receptor binding - 0.5746 57.46%
Glucocorticoid receptor binding + 0.5585 55.85%
Aromatase binding + 0.5306 53.06%
PPAR gamma + 0.6100 61.00%
Honey bee toxicity - 0.9734 97.34%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.6386 63.86%
Fish aquatic toxicity - 0.4884 48.84%

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 98.64% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.06% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.81% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 97.55% 83.82%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.66% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.42% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.18% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 91.43% 89.63%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.00% 92.08%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.43% 95.58%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 89.28% 91.81%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.93% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 88.09% 98.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.06% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.04% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.63% 91.24%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.17% 96.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.04% 89.34%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.59% 95.71%
CHEMBL1781 P11387 DNA topoisomerase I 84.27% 97.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.38% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 83.36% 94.73%
CHEMBL2664 P23526 Adenosylhomocysteinase 83.29% 86.67%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.89% 94.66%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.88% 94.33%
CHEMBL2885 P07451 Carbonic anhydrase III 82.40% 87.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.70% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 81.16% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 80.95% 90.17%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 80.78% 96.67%

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.
Zephyranthes candida

Cross-Links

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PubChem 163189422
LOTUS LTS0094165
wikiData Q105346749