2-(3-Methylbut-3-enyl)tetratriacontanoic acid

Details

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Internal ID 594435a3-e7c7-43e2-a1e2-44cb2d15c803
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
IUPAC Name 2-(3-methylbut-3-enyl)tetratriacontanoic acid
SMILES (Canonical) CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCC(=C)C)C(=O)O
SMILES (Isomeric) CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCC(=C)C)C(=O)O
InChI InChI=1S/C39H76O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-38(39(40)41)36-35-37(2)3/h38H,2,4-36H2,1,3H3,(H,40,41)
InChI Key VLQVUZBLMMVBML-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H76O2
Molecular Weight 577.00 g/mol
Exact Mass 576.58453166 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 19.00
Atomic LogP (AlogP) 14.16
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 35

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(3-Methylbut-3-enyl)tetratriacontanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9928 99.28%
Caco-2 - 0.7580 75.80%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4456 44.56%
OATP2B1 inhibitior - 0.8524 85.24%
OATP1B1 inhibitior + 0.9118 91.18%
OATP1B3 inhibitior + 0.7993 79.93%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7847 78.47%
P-glycoprotein inhibitior - 0.5400 54.00%
P-glycoprotein substrate - 0.8677 86.77%
CYP3A4 substrate - 0.5876 58.76%
CYP2C9 substrate + 0.6882 68.82%
CYP2D6 substrate - 0.8899 88.99%
CYP3A4 inhibition - 0.8436 84.36%
CYP2C9 inhibition - 0.8336 83.36%
CYP2C19 inhibition - 0.9134 91.34%
CYP2D6 inhibition - 0.9271 92.71%
CYP1A2 inhibition - 0.5705 57.05%
CYP2C8 inhibition - 0.9523 95.23%
CYP inhibitory promiscuity - 0.8092 80.92%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6615 66.15%
Carcinogenicity (trinary) Non-required 0.6153 61.53%
Eye corrosion + 0.7494 74.94%
Eye irritation + 0.6592 65.92%
Skin irritation - 0.6464 64.64%
Skin corrosion - 0.9780 97.80%
Ames mutagenesis - 0.9500 95.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4910 49.10%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.6566 65.66%
skin sensitisation + 0.8721 87.21%
Respiratory toxicity - 0.7667 76.67%
Reproductive toxicity - 0.5938 59.38%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.5882 58.82%
Acute Oral Toxicity (c) IV 0.6149 61.49%
Estrogen receptor binding + 0.6202 62.02%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.5206 52.06%
Glucocorticoid receptor binding - 0.5614 56.14%
Aromatase binding - 0.6767 67.67%
PPAR gamma + 0.5639 56.39%
Honey bee toxicity - 0.9710 97.10%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.6634 66.34%
Fish aquatic toxicity + 0.9970 99.70%

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
CHEMBL2581 P07339 Cathepsin D 97.30% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 96.69% 83.82%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.85% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.02% 99.17%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 94.95% 85.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.58% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.69% 93.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.90% 92.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.66% 97.25%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.17% 92.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.51% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.55% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 81.88% 94.73%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.83% 96.00%
CHEMBL1907 P15144 Aminopeptidase N 81.78% 93.31%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.06% 91.81%

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.
Picea abies

Cross-Links

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PubChem 163194387
LOTUS LTS0001337
wikiData Q105288593