2-Deca-1,4-dienyl-3-nonyloxirane
| Internal ID | 3a09a946-142f-4f76-a014-a25c13c12786 |
| Taxonomy | Organoheterocyclic compounds > Epoxides |
| IUPAC Name | 2-deca-1,4-dienyl-3-nonyloxirane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H38O/c1-3-5-7-9-11-13-15-17-19-21-20(22-21)18-16-14-12-10-8-6-4-2/h11,13,17,19-21H,3-10,12,14-16,18H2,1-2H3 |
| InChI Key | AZNAATMZDDJQSS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H38O |
| Molecular Weight | 306.50 g/mol |
| Exact Mass | 306.292265831 g/mol |
| Topological Polar Surface Area (TPSA) | 12.50 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 6.98 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.7582 | 75.82% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Plasma membrane | 0.4234 | 42.34% |
| OATP2B1 inhibitior | - | 0.8538 | 85.38% |
| OATP1B1 inhibitior | + | 0.7282 | 72.82% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5875 | 58.75% |
| P-glycoprotein inhibitior | - | 0.6334 | 63.34% |
| P-glycoprotein substrate | - | 0.8520 | 85.20% |
| CYP3A4 substrate | - | 0.5417 | 54.17% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7536 | 75.36% |
| CYP3A4 inhibition | - | 0.9001 | 90.01% |
| CYP2C9 inhibition | - | 0.7836 | 78.36% |
| CYP2C19 inhibition | - | 0.7040 | 70.40% |
| CYP2D6 inhibition | - | 0.9290 | 92.90% |
| CYP1A2 inhibition | + | 0.6403 | 64.03% |
| CYP2C8 inhibition | - | 0.7557 | 75.57% |
| CYP inhibitory promiscuity | - | 0.6885 | 68.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5850 | 58.50% |
| Eye corrosion | + | 0.5628 | 56.28% |
| Eye irritation | - | 0.5071 | 50.71% |
| Skin irritation | + | 0.7162 | 71.62% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6956 | 69.56% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5304 | 53.04% |
| skin sensitisation | + | 0.8517 | 85.17% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5456 | 54.56% |
| Acute Oral Toxicity (c) | III | 0.5461 | 54.61% |
| Estrogen receptor binding | - | 0.5765 | 57.65% |
| Androgen receptor binding | - | 0.7407 | 74.07% |
| Thyroid receptor binding | + | 0.7084 | 70.84% |
| Glucocorticoid receptor binding | - | 0.6652 | 66.52% |
| Aromatase binding | - | 0.7077 | 70.77% |
| PPAR gamma | + | 0.7081 | 70.81% |
| Honey bee toxicity | - | 0.9635 | 96.35% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.8253 | 82.53% |
| Fish aquatic toxicity | + | 0.9245 | 92.45% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.67% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.21% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.53% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.35% | 89.63% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 89.32% | 90.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.02% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.95% | 92.86% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.70% | 94.73% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.42% | 91.81% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.02% | 97.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.63% | 96.95% |
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.
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| There are no matching plants. |
| PubChem | 85159513 |
| LOTUS | LTS0024435 |
| wikiData | Q104921804 |