N-benzyloctadeca-9,12-dienamide

Details

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Internal ID 56401193-9c82-40d4-803b-25ab1c9fd3cc
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
IUPAC Name N-benzyloctadeca-9,12-dienamide
SMILES (Canonical) CCCCCC=CCC=CCCCCCCCC(=O)NCC1=CC=CC=C1
SMILES (Isomeric) CCCCCC=CCC=CCCCCCCCC(=O)NCC1=CC=CC=C1
InChI InChI=1S/C25H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)26-23-24-20-17-16-18-21-24/h6-7,9-10,16-18,20-21H,2-5,8,11-15,19,22-23H2,1H3,(H,26,27)
InChI Key YJWLCIANOBCQGW-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C25H39NO
Molecular Weight 369.60 g/mol
Exact Mass 369.303164868 g/mol
Topological Polar Surface Area (TPSA) 29.10 Ų
XlogP 7.80
Atomic LogP (AlogP) 7.12
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 16

Synonyms

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F17656

2D Structure

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2D Structure of N-benzyloctadeca-9,12-dienamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.6351 63.51%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.4089 40.89%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7005 70.05%
OATP1B3 inhibitior + 0.9317 93.17%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.7756 77.56%
P-glycoprotein inhibitior + 0.5977 59.77%
P-glycoprotein substrate - 0.7595 75.95%
CYP3A4 substrate - 0.5316 53.16%
CYP2C9 substrate + 0.5790 57.90%
CYP2D6 substrate - 0.8197 81.97%
CYP3A4 inhibition + 0.5196 51.96%
CYP2C9 inhibition - 0.6456 64.56%
CYP2C19 inhibition - 0.5172 51.72%
CYP2D6 inhibition - 0.5488 54.88%
CYP1A2 inhibition + 0.7388 73.88%
CYP2C8 inhibition - 0.5586 55.86%
CYP inhibitory promiscuity - 0.5611 56.11%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.7493 74.93%
Eye corrosion - 0.9460 94.60%
Eye irritation - 0.8970 89.70%
Skin irritation - 0.7641 76.41%
Skin corrosion - 0.9576 95.76%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8095 80.95%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8861 88.61%
Respiratory toxicity - 0.7111 71.11%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7721 77.21%
Acute Oral Toxicity (c) III 0.6219 62.19%
Estrogen receptor binding + 0.8456 84.56%
Androgen receptor binding - 0.6280 62.80%
Thyroid receptor binding + 0.5664 56.64%
Glucocorticoid receptor binding - 0.7369 73.69%
Aromatase binding - 0.5771 57.71%
PPAR gamma + 0.5717 57.17%
Honey bee toxicity - 0.9867 98.67%
Biodegradation + 0.5500 55.00%
Crustacea aquatic toxicity + 0.7400 74.00%
Fish aquatic toxicity + 0.9312 93.12%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL218 P21554 Cannabinoid CB1 receptor 480 nM
Ki
via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.45% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.56% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 98.25% 90.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 97.05% 92.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.18% 91.11%
CHEMBL1781 P11387 DNA topoisomerase I 91.98% 97.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.30% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.52% 95.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.44% 97.29%
CHEMBL230 P35354 Cyclooxygenase-2 88.53% 89.63%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.89% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 87.88% 94.73%
CHEMBL3902 P09211 Glutathione S-transferase Pi 87.53% 93.81%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 86.69% 96.67%
CHEMBL240 Q12809 HERG 85.77% 89.76%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.18% 85.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.62% 99.23%
CHEMBL3891 P07384 Calpain 1 80.56% 93.04%

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.
Heliopsis helianthoides

Cross-Links

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PubChem 77547621
LOTUS LTS0253480
wikiData Q105349514