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(2S,3R)-N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-3-pentadecyloxirane-2-carboxamide

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 2c9d41c2-feff-4be4-8d68-82c2e370a09b
Taxonomy Organoheterocyclic compounds > Epoxides
IUPAC Name (2S,3R)-N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-3-pentadecyloxirane-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-22(3,26-20)21(25)23-19(2)18-24/h19-20,24H,4-18H2,1-3H3,(H,23,25)/t19-,20-,22+/m1/s1
InChI Key WTOKUHHGBBPESF-SJBKTWHCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H43NO3
Molecular Weight 369.60 g/mol
Exact Mass 369.32429423 g/mol
Topological Polar Surface Area (TPSA) 61.90 Ų
XlogP 7.00
Atomic LogP (AlogP) 5.12
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R)-N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-3-pentadecyloxirane-2-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9191 91.91%
Caco-2 - 0.5432 54.32%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7038 70.38%
OATP2B1 inhibitior - 0.8538 85.38%
OATP1B1 inhibitior + 0.9083 90.83%
OATP1B3 inhibitior + 0.9293 92.93%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.7768 77.68%
P-glycoprotein inhibitior - 0.7210 72.10%
P-glycoprotein substrate - 0.5646 56.46%
CYP3A4 substrate + 0.5661 56.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8507 85.07%
CYP3A4 inhibition + 0.5348 53.48%
CYP2C9 inhibition - 0.7534 75.34%
CYP2C19 inhibition - 0.7788 77.88%
CYP2D6 inhibition - 0.7863 78.63%
CYP1A2 inhibition - 0.7260 72.60%
CYP2C8 inhibition - 0.9085 90.85%
CYP inhibitory promiscuity - 0.8251 82.51%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6477 64.77%
Eye corrosion - 0.9778 97.78%
Eye irritation - 0.9335 93.35%
Skin irritation - 0.7732 77.32%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6800 68.00%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.5980 59.80%
skin sensitisation - 0.8298 82.98%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.4690 46.90%
Acute Oral Toxicity (c) III 0.5850 58.50%
Estrogen receptor binding - 0.5558 55.58%
Androgen receptor binding - 0.7508 75.08%
Thyroid receptor binding + 0.6566 65.66%
Glucocorticoid receptor binding + 0.5614 56.14%
Aromatase binding - 0.5461 54.61%
PPAR gamma + 0.6104 61.04%
Honey bee toxicity - 0.9520 95.20%
Biodegradation + 0.5250 52.50%
Crustacea aquatic toxicity + 0.5606 56.06%
Fish aquatic toxicity - 0.7034 70.34%

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
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 97.12% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.76% 97.29%
CHEMBL230 P35354 Cyclooxygenase-2 96.12% 89.63%
CHEMBL2581 P07339 Cathepsin D 95.32% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.55% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.37% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.54% 93.56%
CHEMBL299 P17252 Protein kinase C alpha 91.27% 98.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.97% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.56% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.95% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.61% 96.47%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.31% 92.88%
CHEMBL340 P08684 Cytochrome P450 3A4 87.06% 91.19%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 86.78% 90.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.46% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.12% 96.38%
CHEMBL3401 O75469 Pregnane X receptor 86.06% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 85.65% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 85.28% 97.79%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.24% 91.24%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.90% 96.90%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.56% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 84.06% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.02% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.55% 95.50%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.47% 92.29%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.81% 96.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.42% 94.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.10% 98.75%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 80.40% 89.33%

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 163091999
LOTUS LTS0165506
wikiData Q105312673