2-(1-Tetracyclo[4.3.0.02,4.03,7]non-8-enyl)trideca-6,8,10-trienoic acid

Details

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Internal ID 6761ac9c-aa57-4a0c-8497-dcfb53ad7094
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
IUPAC Name 2-(1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl)trideca-6,8,10-trienoic acid
SMILES (Canonical) CCC=CC=CC=CCCCC(C(=O)O)C12C=CC3C1CC4C3C24
SMILES (Isomeric) CCC=CC=CC=CCCCC(C(=O)O)C12C=CC3C1CC4C3C24
InChI InChI=1S/C22H28O2/c1-2-3-4-5-6-7-8-9-10-11-17(21(23)24)22-13-12-15-18(22)14-16-19(15)20(16)22/h3-8,12-13,15-20H,2,9-11,14H2,1H3,(H,23,24)
InChI Key XEJKMPUDEZRWRD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H28O2
Molecular Weight 324.50 g/mol
Exact Mass 324.208930132 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.00
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(1-Tetracyclo[4.3.0.02,4.03,7]non-8-enyl)trideca-6,8,10-trienoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9971 99.71%
Caco-2 + 0.4883 48.83%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Plasma membrane 0.5943 59.43%
OATP2B1 inhibitior - 0.8566 85.66%
OATP1B1 inhibitior + 0.8241 82.41%
OATP1B3 inhibitior + 0.9221 92.21%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.4500 45.00%
P-glycoprotein inhibitior - 0.7827 78.27%
P-glycoprotein substrate - 0.5899 58.99%
CYP3A4 substrate + 0.6301 63.01%
CYP2C9 substrate - 0.6107 61.07%
CYP2D6 substrate - 0.8871 88.71%
CYP3A4 inhibition - 0.8978 89.78%
CYP2C9 inhibition - 0.6837 68.37%
CYP2C19 inhibition - 0.6451 64.51%
CYP2D6 inhibition - 0.9165 91.65%
CYP1A2 inhibition + 0.5676 56.76%
CYP2C8 inhibition - 0.7415 74.15%
CYP inhibitory promiscuity - 0.7952 79.52%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.5661 56.61%
Eye corrosion - 0.9186 91.86%
Eye irritation - 0.9577 95.77%
Skin irritation - 0.6632 66.32%
Skin corrosion - 0.9011 90.11%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7012 70.12%
Micronuclear - 0.8541 85.41%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation + 0.6492 64.92%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.5503 55.03%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.7797 77.97%
Acute Oral Toxicity (c) III 0.7090 70.90%
Estrogen receptor binding + 0.7765 77.65%
Androgen receptor binding + 0.6696 66.96%
Thyroid receptor binding + 0.5235 52.35%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.5225 52.25%
PPAR gamma + 0.5837 58.37%
Honey bee toxicity - 0.8704 87.04%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9683 96.83%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.25% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.52% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.50% 93.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.87% 94.08%
CHEMBL221 P23219 Cyclooxygenase-1 88.38% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.04% 86.33%
CHEMBL2581 P07339 Cathepsin D 86.74% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.74% 99.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.49% 96.38%
CHEMBL226 P30542 Adenosine A1 receptor 85.97% 95.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.64% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.68% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.30% 94.45%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.22% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.12% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.11% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.25% 97.25%
CHEMBL268 P43235 Cathepsin K 80.84% 96.85%

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.
Cryptocarya amygdalina

Cross-Links

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PubChem 163076054
LOTUS LTS0005344
wikiData Q105326382