1-Tetracosene

Details

Top
Internal ID 5857d3c4-2367-4c55-b7dc-1277a45fb60b
Taxonomy Hydrocarbons > Unsaturated hydrocarbons > Unsaturated aliphatic hydrocarbons
IUPAC Name tetracos-1-ene
SMILES (Canonical) CCCCCCCCCCCCCCCCCCCCCCC=C
SMILES (Isomeric) CCCCCCCCCCCCCCCCCCCCCCC=C
InChI InChI=1S/C24H48/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-24H2,2H3
InChI Key ZDLBWMYNYNATIW-UHFFFAOYSA-N
Popularity 36 references in papers

Physical and Chemical Properties

Top
Molecular Formula C24H48
Molecular Weight 336.60 g/mol
Exact Mass 336.375601531 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 13.30
Atomic LogP (AlogP) 9.38
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 21

Synonyms

Top
Tetracosene
tetracos-1-ene
10192-32-2
V4Z12FF061
EINECS 233-470-2
UNII-V4Z12FF061
C24-28 olefin
UNII-6P4501CWYB
Alkenes, C24-28 alpha-
6P4501CWYB
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of 1-Tetracosene

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9906 99.06%
Caco-2 + 0.5876 58.76%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Lysosomes 0.4578 45.78%
OATP2B1 inhibitior - 0.8544 85.44%
OATP1B1 inhibitior + 0.9249 92.49%
OATP1B3 inhibitior + 0.9239 92.39%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.7290 72.90%
P-glycoprotein inhibitior - 0.8765 87.65%
P-glycoprotein substrate - 0.9510 95.10%
CYP3A4 substrate - 0.6997 69.97%
CYP2C9 substrate - 0.8315 83.15%
CYP2D6 substrate - 0.7358 73.58%
CYP3A4 inhibition - 0.9832 98.32%
CYP2C9 inhibition - 0.9157 91.57%
CYP2C19 inhibition - 0.9190 91.90%
CYP2D6 inhibition - 0.9426 94.26%
CYP1A2 inhibition + 0.5418 54.18%
CYP2C8 inhibition - 0.8997 89.97%
CYP inhibitory promiscuity - 0.6838 68.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.5494 54.94%
Eye corrosion + 0.9841 98.41%
Eye irritation + 0.9049 90.49%
Skin irritation + 0.8622 86.22%
Skin corrosion - 0.9742 97.42%
Ames mutagenesis - 1.0000 100.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5381 53.81%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.5475 54.75%
skin sensitisation + 0.9605 96.05%
Respiratory toxicity - 0.9889 98.89%
Reproductive toxicity - 1.0000 100.00%
Mitochondrial toxicity - 1.0000 100.00%
Nephrotoxicity + 0.6384 63.84%
Acute Oral Toxicity (c) III 0.6572 65.72%
Estrogen receptor binding - 0.5846 58.46%
Androgen receptor binding - 0.8512 85.12%
Thyroid receptor binding + 0.5294 52.94%
Glucocorticoid receptor binding - 0.6914 69.14%
Aromatase binding - 0.6992 69.92%
PPAR gamma - 0.5541 55.41%
Honey bee toxicity - 0.9654 96.54%
Biodegradation + 0.8500 85.00%
Crustacea aquatic toxicity + 0.8700 87.00%
Fish aquatic toxicity + 0.9955 99.55%

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
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.47% 92.08%
CHEMBL240 Q12809 HERG 95.26% 89.76%
CHEMBL230 P35354 Cyclooxygenase-2 91.40% 89.63%
CHEMBL2581 P07339 Cathepsin D 90.78% 98.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.99% 92.86%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.54% 85.94%
CHEMBL5979 P05186 Alkaline phosphatase, tissue-nonspecific isozyme 89.21% 85.40%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.06% 97.29%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.64% 91.81%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.37% 99.17%
CHEMBL2885 P07451 Carbonic anhydrase III 87.83% 87.45%
CHEMBL221 P23219 Cyclooxygenase-1 86.18% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.65% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.98% 89.34%
CHEMBL2996 Q05655 Protein kinase C delta 80.95% 97.79%
CHEMBL1907 P15144 Aminopeptidase N 80.71% 93.31%

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.
Hamamelis virginiana

Cross-Links

Top
PubChem 82436
LOTUS LTS0061275
wikiData Q27291532