8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl acetate

Details

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Internal ID 3c6920d6-10e2-487e-9e8e-218c4eaef423
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
IUPAC Name 8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl acetate
SMILES (Canonical) CCCCCCCC1C(O1)CC#CC#CC(CC)OC(=O)C
SMILES (Isomeric) CCCCCCC[C@H]1[C@H](O1)CC#CC#CC(CC)OC(=O)C
InChI InChI=1S/C19H28O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h17-19H,4-8,11,14-15H2,1-3H3/t17?,18-,19+/m0/s1
InChI Key UDOFLRJQZVKUBL-JLMCIHFGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H28O3
Molecular Weight 304.40 g/mol
Exact Mass 304.20384475 g/mol
Topological Polar Surface Area (TPSA) 38.80 Ų
XlogP 5.10
Atomic LogP (AlogP) 3.85
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9876 98.76%
Caco-2 + 0.5705 57.05%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5598 55.98%
OATP2B1 inhibitior - 0.8511 85.11%
OATP1B1 inhibitior + 0.8876 88.76%
OATP1B3 inhibitior + 0.9508 95.08%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.5646 56.46%
P-glycoprotein inhibitior - 0.6881 68.81%
P-glycoprotein substrate - 0.6927 69.27%
CYP3A4 substrate + 0.5715 57.15%
CYP2C9 substrate - 0.7953 79.53%
CYP2D6 substrate - 0.8619 86.19%
CYP3A4 inhibition - 0.5642 56.42%
CYP2C9 inhibition - 0.5804 58.04%
CYP2C19 inhibition - 0.5366 53.66%
CYP2D6 inhibition - 0.9149 91.49%
CYP1A2 inhibition - 0.6065 60.65%
CYP2C8 inhibition - 0.7284 72.84%
CYP inhibitory promiscuity - 0.7390 73.90%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.6658 66.58%
Eye corrosion - 0.7721 77.21%
Eye irritation - 0.6145 61.45%
Skin irritation - 0.6772 67.72%
Skin corrosion - 0.9438 94.38%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5280 52.80%
Micronuclear - 0.6900 69.00%
Hepatotoxicity + 0.5478 54.78%
skin sensitisation + 0.5219 52.19%
Respiratory toxicity - 0.6778 67.78%
Reproductive toxicity - 0.8182 81.82%
Mitochondrial toxicity - 0.9125 91.25%
Nephrotoxicity + 0.7766 77.66%
Acute Oral Toxicity (c) III 0.5074 50.74%
Estrogen receptor binding + 0.5638 56.38%
Androgen receptor binding - 0.5839 58.39%
Thyroid receptor binding + 0.6678 66.78%
Glucocorticoid receptor binding + 0.5853 58.53%
Aromatase binding - 0.5147 51.47%
PPAR gamma - 0.5412 54.12%
Honey bee toxicity - 0.9079 90.79%
Biodegradation + 0.5500 55.00%
Crustacea aquatic toxicity + 0.7515 75.15%
Fish aquatic toxicity + 0.9627 96.27%

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 98.08% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.09% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.99% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.60% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.30% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.19% 97.29%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.02% 97.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.00% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.28% 93.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.97% 97.21%
CHEMBL3401 O75469 Pregnane X receptor 83.77% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 81.83% 92.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.01% 92.08%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.39% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.16% 91.19%

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.
Panax ginseng
Panax quinquefolius

Cross-Links

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PubChem 101618813
NPASS NPC248439
LOTUS LTS0104838
wikiData Q104402667