4,5-dihydroxy-N-(2-methylpropyl)dec-2-enamide

Details

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Internal ID 517ca2fc-8024-4334-9b9c-55edc3b79052
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
IUPAC Name 4,5-dihydroxy-N-(2-methylpropyl)dec-2-enamide
SMILES (Canonical) CCCCCC(C(C=CC(=O)NCC(C)C)O)O
SMILES (Isomeric) CCCCCC(C(C=CC(=O)NCC(C)C)O)O
InChI InChI=1S/C14H27NO3/c1-4-5-6-7-12(16)13(17)8-9-14(18)15-10-11(2)3/h8-9,11-13,16-17H,4-7,10H2,1-3H3,(H,15,18)
InChI Key GKAGMQMUZOEEEM-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C14H27NO3
Molecular Weight 257.37 g/mol
Exact Mass 257.19909372 g/mol
Topological Polar Surface Area (TPSA) 69.60 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.62
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4,5-dihydroxy-N-(2-methylpropyl)dec-2-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9615 96.15%
Caco-2 + 0.6085 60.85%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7736 77.36%
OATP2B1 inhibitior - 0.8473 84.73%
OATP1B1 inhibitior + 0.9328 93.28%
OATP1B3 inhibitior + 0.9388 93.88%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7791 77.91%
BSEP inhibitior - 0.8913 89.13%
P-glycoprotein inhibitior - 0.9268 92.68%
P-glycoprotein substrate - 0.6611 66.11%
CYP3A4 substrate - 0.5309 53.09%
CYP2C9 substrate - 0.8110 81.10%
CYP2D6 substrate - 0.8819 88.19%
CYP3A4 inhibition - 0.5949 59.49%
CYP2C9 inhibition - 0.6544 65.44%
CYP2C19 inhibition - 0.8222 82.22%
CYP2D6 inhibition - 0.8203 82.03%
CYP1A2 inhibition - 0.6019 60.19%
CYP2C8 inhibition - 0.9377 93.77%
CYP inhibitory promiscuity - 0.8198 81.98%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.6811 68.11%
Eye corrosion - 0.9655 96.55%
Eye irritation - 0.9888 98.88%
Skin irritation - 0.7838 78.38%
Skin corrosion - 0.9382 93.82%
Ames mutagenesis - 0.8937 89.37%
Human Ether-a-go-go-Related Gene inhibition - 0.6569 65.69%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.5601 56.01%
skin sensitisation - 0.8758 87.58%
Respiratory toxicity - 0.6889 68.89%
Reproductive toxicity - 0.7275 72.75%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.6858 68.58%
Acute Oral Toxicity (c) III 0.6311 63.11%
Estrogen receptor binding - 0.6443 64.43%
Androgen receptor binding - 0.6958 69.58%
Thyroid receptor binding + 0.7104 71.04%
Glucocorticoid receptor binding + 0.7020 70.20%
Aromatase binding - 0.7094 70.94%
PPAR gamma + 0.5185 51.85%
Honey bee toxicity - 0.9761 97.61%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.6224 62.24%
Fish aquatic toxicity - 0.4545 45.45%

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
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.59% 97.29%
CHEMBL2581 P07339 Cathepsin D 98.42% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.05% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.53% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 93.22% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.41% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 91.81% 89.63%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.30% 89.34%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.88% 100.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 90.64% 85.94%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.06% 92.86%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.45% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 87.76% 94.73%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.18% 95.71%
CHEMBL2885 P07451 Carbonic anhydrase III 85.17% 87.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.23% 90.71%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.79% 82.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.79% 96.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.76% 98.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.51% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.30% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.75% 90.17%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.65% 92.29%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.08% 91.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.06% 96.00%

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.
Piper nigrum
Piper sylvaticum

Cross-Links

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PubChem 73804405
LOTUS LTS0100055
wikiData Q105009710