Methyl 2-[3-ethyl-5-(2-ethylhexyl)-5-methyloxolan-2-ylidene]acetate

Details

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Internal ID 8e7829bb-c4d7-47bd-a642-1dc392313280
Taxonomy Organoheterocyclic compounds > Tetrahydrofurans
IUPAC Name methyl 2-[3-ethyl-5-(2-ethylhexyl)-5-methyloxolan-2-ylidene]acetate
SMILES (Canonical) CCCCC(CC)CC1(CC(C(=CC(=O)OC)O1)CC)C
SMILES (Isomeric) CCCCC(CC)CC1(CC(C(=CC(=O)OC)O1)CC)C
InChI InChI=1S/C18H32O3/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-18)11-17(19)20-5/h11,14-15H,6-10,12-13H2,1-5H3
InChI Key NIWUPBNMEUWSLD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H32O3
Molecular Weight 296.40 g/mol
Exact Mass 296.23514488 g/mol
Topological Polar Surface Area (TPSA) 35.50 Ų
XlogP 5.50
Atomic LogP (AlogP) 4.86
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 2-[3-ethyl-5-(2-ethylhexyl)-5-methyloxolan-2-ylidene]acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9921 99.21%
Caco-2 + 0.9250 92.50%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.4956 49.56%
OATP2B1 inhibitior - 0.8555 85.55%
OATP1B1 inhibitior + 0.8997 89.97%
OATP1B3 inhibitior + 0.9433 94.33%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior - 0.4854 48.54%
P-glycoprotein inhibitior - 0.6943 69.43%
P-glycoprotein substrate - 0.5876 58.76%
CYP3A4 substrate + 0.5912 59.12%
CYP2C9 substrate + 0.7953 79.53%
CYP2D6 substrate - 0.9088 90.88%
CYP3A4 inhibition - 0.8909 89.09%
CYP2C9 inhibition - 0.7191 71.91%
CYP2C19 inhibition - 0.6408 64.08%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.6275 62.75%
CYP2C8 inhibition - 0.7244 72.44%
CYP inhibitory promiscuity - 0.5802 58.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.5766 57.66%
Eye corrosion - 0.9391 93.91%
Eye irritation - 0.7961 79.61%
Skin irritation - 0.5872 58.72%
Skin corrosion - 0.9656 96.56%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7152 71.52%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6216 62.16%
skin sensitisation - 0.6266 62.66%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity - 0.7222 72.22%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity + 0.5793 57.93%
Acute Oral Toxicity (c) III 0.5087 50.87%
Estrogen receptor binding + 0.7344 73.44%
Androgen receptor binding + 0.5553 55.53%
Thyroid receptor binding + 0.6993 69.93%
Glucocorticoid receptor binding + 0.6436 64.36%
Aromatase binding - 0.6109 61.09%
PPAR gamma - 0.5663 56.63%
Honey bee toxicity - 0.8734 87.34%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9690 96.90%

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 98.30% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.46% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.21% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.46% 99.17%
CHEMBL2581 P07339 Cathepsin D 91.75% 98.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.16% 92.88%
CHEMBL221 P23219 Cyclooxygenase-1 88.10% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.49% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.15% 94.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.74% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.48% 93.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.40% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.52% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.47% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.21% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.20% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.05% 92.62%

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.
Apalochlamys spectabilis
Ozothamnus diosmifolius
Schistostephium umbellatum

Cross-Links

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PubChem 85205879
LOTUS LTS0163348
wikiData Q105285919