(r,e)-Dodec-5-en-4-olide

Details

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Internal ID d6442a94-e5cb-427b-89d9-1c2db3bed664
Taxonomy Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name (5R)-5-[(E)-oct-1-enyl]oxolan-2-one
SMILES (Canonical) CCCCCCC=CC1CCC(=O)O1
SMILES (Isomeric) CCCCCC/C=C/[C@H]1CCC(=O)O1
InChI InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h7-8,11H,2-6,9-10H2,1H3/b8-7+/t11-/m0/s1
InChI Key ADZMLQKJPQFTIS-AEZGRPFRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C12H20O2
Molecular Weight 196.29 g/mol
Exact Mass 196.146329876 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.22
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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SCHEMBL5148278

2D Structure

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2D Structure of (r,e)-Dodec-5-en-4-olide

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 + 0.8067 80.67%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Plasma membrane 0.6778 67.78%
OATP2B1 inhibitior - 0.8528 85.28%
OATP1B1 inhibitior + 0.8671 86.71%
OATP1B3 inhibitior + 0.9299 92.99%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.6492 64.92%
P-glycoprotein inhibitior - 0.9633 96.33%
P-glycoprotein substrate - 0.8795 87.95%
CYP3A4 substrate - 0.5338 53.38%
CYP2C9 substrate - 0.8129 81.29%
CYP2D6 substrate - 0.8641 86.41%
CYP3A4 inhibition - 0.8843 88.43%
CYP2C9 inhibition - 0.8836 88.36%
CYP2C19 inhibition - 0.5777 57.77%
CYP2D6 inhibition - 0.9379 93.79%
CYP1A2 inhibition - 0.5125 51.25%
CYP2C8 inhibition - 0.9094 90.94%
CYP inhibitory promiscuity - 0.8103 81.03%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6308 63.08%
Eye corrosion + 0.5444 54.44%
Eye irritation + 0.9181 91.81%
Skin irritation + 0.8123 81.23%
Skin corrosion - 0.9313 93.13%
Ames mutagenesis - 0.8837 88.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4544 45.44%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.5674 56.74%
skin sensitisation + 0.5836 58.36%
Respiratory toxicity - 0.7111 71.11%
Reproductive toxicity - 0.8889 88.89%
Mitochondrial toxicity - 0.8875 88.75%
Nephrotoxicity - 0.6325 63.25%
Acute Oral Toxicity (c) III 0.5757 57.57%
Estrogen receptor binding - 0.6550 65.50%
Androgen receptor binding - 0.7803 78.03%
Thyroid receptor binding - 0.6687 66.87%
Glucocorticoid receptor binding + 0.6766 67.66%
Aromatase binding - 0.7201 72.01%
PPAR gamma + 0.5766 57.66%
Honey bee toxicity - 0.9757 97.57%
Biodegradation + 0.6500 65.00%
Crustacea aquatic toxicity + 0.7453 74.53%
Fish aquatic toxicity + 0.9369 93.69%

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 94.12% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.15% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.11% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.98% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.98% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.65% 94.66%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.43% 93.99%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.68% 91.11%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 85.36% 92.08%
CHEMBL230 P35354 Cyclooxygenase-2 84.82% 89.63%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.20% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 83.84% 92.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.09% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.84% 97.09%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.62% 91.81%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 87786981
LOTUS LTS0032009
wikiData Q77492662