PlantaeDB Logo
Login Sign-up

(3S)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]decanamide

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 f7c9612e-f553-4885-8545-d8a7054b780b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name (3S)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]decanamide
SMILES (Canonical) CCCCCCCC(CC(=O)NC1CCOC1=O)O
SMILES (Isomeric) CCCCCCC[C@@H](CC(=O)N[C@H]1CCOC1=O)O
InChI InChI=1S/C14H25NO4/c1-2-3-4-5-6-7-11(16)10-13(17)15-12-8-9-19-14(12)18/h11-12,16H,2-10H2,1H3,(H,15,17)/t11-,12-/m0/s1
InChI Key DOICJCCMIBBSOO-RYUDHWBXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C14H25NO4
Molecular Weight 271.35 g/mol
Exact Mass 271.17835828 g/mol
Topological Polar Surface Area (TPSA) 75.60 Ų
XlogP 2.90
Atomic LogP (AlogP) 1.53
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (3S)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]decanamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7490 74.90%
Caco-2 - 0.5993 59.93%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6943 69.43%
OATP2B1 inhibitior - 0.8492 84.92%
OATP1B1 inhibitior + 0.9452 94.52%
OATP1B3 inhibitior + 0.9270 92.70%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.8120 81.20%
P-glycoprotein inhibitior - 0.8880 88.80%
P-glycoprotein substrate - 0.5576 55.76%
CYP3A4 substrate + 0.5385 53.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8324 83.24%
CYP3A4 inhibition - 0.9180 91.80%
CYP2C9 inhibition - 0.9204 92.04%
CYP2C19 inhibition - 0.9111 91.11%
CYP2D6 inhibition - 0.9352 93.52%
CYP1A2 inhibition - 0.9067 90.67%
CYP2C8 inhibition - 0.9052 90.52%
CYP inhibitory promiscuity - 0.9161 91.61%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7008 70.08%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.4876 48.76%
Skin irritation - 0.7805 78.05%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6894 68.94%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.9020 90.20%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.6993 69.93%
Acute Oral Toxicity (c) III 0.6596 65.96%
Estrogen receptor binding - 0.7495 74.95%
Androgen receptor binding - 0.4883 48.83%
Thyroid receptor binding + 0.5868 58.68%
Glucocorticoid receptor binding - 0.5704 57.04%
Aromatase binding - 0.7541 75.41%
PPAR gamma - 0.5506 55.06%
Honey bee toxicity - 0.9768 97.68%
Biodegradation + 0.5500 55.00%
Crustacea aquatic toxicity + 0.6538 65.38%
Fish aquatic toxicity + 0.7862 78.62%

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
CHEMBL2581 P07339 Cathepsin D 97.98% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.04% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.82% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.17% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.67% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.67% 94.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.58% 97.29%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.89% 94.66%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.42% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.11% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 85.98% 92.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.81% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.91% 93.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.83% 92.88%
CHEMBL230 P35354 Cyclooxygenase-2 84.78% 89.63%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.57% 90.08%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.07% 96.33%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 81.92% 96.11%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.56% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.47% 90.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.42% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.79% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.79% 95.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.61% 92.08%
CHEMBL299 P17252 Protein kinase C alpha 80.45% 98.03%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.29% 94.80%
CHEMBL340 P08684 Cytochrome P450 3A4 80.14% 91.19%

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.
There are no matching plants.

Cross-Links

Top
PubChem 98092409
LOTUS LTS0063973
wikiData Q104985998