PlantaeDB Logo
Login Sign-up

Butanamide, N-((3S,5S,6R)-7-((4R)-4-ethenyl-4,5-dihydro-2-thiazolyl)-3,5,6-trimethylheptyl)-N,2-dimethyl-, (2R)-

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 d2eb1480-a0cf-4b0d-921a-56bb2204892f
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
IUPAC Name (2R)-N-[(3S,5S,6R)-7-[(4R)-4-ethenyl-4,5-dihydro-1,3-thiazol-2-yl]-3,5,6-trimethylheptyl]-N,2-dimethylbutanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H38N2OS/c1-8-16(4)21(24)23(7)11-10-15(3)12-17(5)18(6)13-20-22-19(9-2)14-25-20/h9,15-19H,2,8,10-14H2,1,3-7H3/t15-,16-,17+,18-,19-/m1/s1
InChI Key PHYRFZDJEDWWKT-UJWQCDCRSA-N
Popularity 17 references in papers

Physical and Chemical Properties

Top
Molecular Formula C21H38N2OS
Molecular Weight 366.60 g/mol
Exact Mass 366.27048501 g/mol
Topological Polar Surface Area (TPSA) 58.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.27
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 11

Synonyms

Top
Kalkitoxin, (+)-
247184-89-0
79JC6ZX2R6
(2R)-N-((3S,5S,6R)-7-((4R)-4-Ethenyl-4,5-dihydro-2-thiazolyl)-3,5,6-trimethylheptyl)-N,2-dimethylbutanamide
Butanamide, N-((3S,5S,6R)-7-((4R)-4-ethenyl-4,5-dihydro-2-thiazolyl)-3,5,6-trimethylheptyl)-N,2-dimethyl-, (2R)-
DTXSID80897233
(2R)-N-[(3S,5S,6R)-7-[(4R)-4-ethenyl-4,5-dihydro-1,3-thiazol-2-yl]-3,5,6-trimethylheptyl]-N,2-dimethylbutanamide
(2R)-N-((3S,5S,6R)-7-((4R)-4-ethenyl-4,5-dihydro-1,3-thiazol-2-yl)-3,5,6-trimethylheptyl)-N,2-dimethylbutanamide
(2R)-N-{(3S,5S,6R)-7-[(4R)-4-Ethenyl-4,5-dihydro-1,3-thiazol-2-yl]-3,5,6-trimethylheptyl}-N,2-dimethylbutanamide
RefChem:150873
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Butanamide, N-((3S,5S,6R)-7-((4R)-4-ethenyl-4,5-dihydro-2-thiazolyl)-3,5,6-trimethylheptyl)-N,2-dimethyl-, (2R)-

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9228 92.28%
Caco-2 + 0.5721 57.21%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Plasma membrane 0.3724 37.24%
OATP2B1 inhibitior - 0.8556 85.56%
OATP1B1 inhibitior + 0.8775 87.75%
OATP1B3 inhibitior + 0.9396 93.96%
MATE1 inhibitior - 0.9431 94.31%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.6980 69.80%
P-glycoprotein inhibitior - 0.7077 70.77%
P-glycoprotein substrate - 0.5116 51.16%
CYP3A4 substrate + 0.6307 63.07%
CYP2C9 substrate - 0.6157 61.57%
CYP2D6 substrate - 0.8509 85.09%
CYP3A4 inhibition - 0.9141 91.41%
CYP2C9 inhibition - 0.7522 75.22%
CYP2C19 inhibition - 0.6538 65.38%
CYP2D6 inhibition - 0.8486 84.86%
CYP1A2 inhibition - 0.5912 59.12%
CYP2C8 inhibition - 0.7637 76.37%
CYP inhibitory promiscuity - 0.9282 92.82%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5797 57.97%
Eye corrosion - 0.9451 94.51%
Eye irritation - 0.9616 96.16%
Skin irritation - 0.6660 66.60%
Skin corrosion - 0.7028 70.28%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5147 51.47%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.6717 67.17%
skin sensitisation - 0.8371 83.71%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.8565 85.65%
Acute Oral Toxicity (c) III 0.6193 61.93%
Estrogen receptor binding + 0.5694 56.94%
Androgen receptor binding - 0.6373 63.73%
Thyroid receptor binding + 0.6161 61.61%
Glucocorticoid receptor binding - 0.4872 48.72%
Aromatase binding + 0.5376 53.76%
PPAR gamma - 0.6404 64.04%
Honey bee toxicity - 0.8465 84.65%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.8446 84.46%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.17% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.87% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 94.86% 90.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.58% 89.34%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.52% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.81% 90.71%
CHEMBL202 P00374 Dihydrofolate reductase 86.57% 89.92%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 86.50% 97.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.06% 99.17%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 84.32% 83.57%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.27% 93.10%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.04% 95.89%
CHEMBL2514 O95665 Neurotensin receptor 2 83.73% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.84% 98.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.37% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.12% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.05% 96.21%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.95% 97.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.80% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.33% 97.25%

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 11176051
LOTUS LTS0144519
wikiData Q27266756