8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one
| Internal ID | 76334cf8-d6ad-44fc-bb6f-efc61b3b1550 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones |
| IUPAC Name | 8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one |
| SMILES (Canonical) | CCCCCCCC1C(O1)CC#CC#CC(=O)CCOC |
| SMILES (Isomeric) | CCCCCCC[C@H]1[C@H](O1)CC#CC#CC(=O)CCOC |
| InChI | InChI=1S/C18H26O3/c1-3-4-5-6-9-12-17-18(21-17)13-10-7-8-11-16(19)14-15-20-2/h17-18H,3-6,9,12-15H2,1-2H3/t17-,18+/m0/s1 |
| InChI Key | ZBDTYWHJRWZCPN-ZWKOTPCHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26O3 |
| Molecular Weight | 290.40 g/mol |
| Exact Mass | 290.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| DTXSID50790641 |
| 8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one |
| 1-Methoxy-8-[(2R)-3alpha-heptyloxirane-2alpha-yl]-4,6-octadiyne-3-one |
![2D Structure of 8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one](https://plantaedb.com/storage/docs/compounds/2023/07/8-2r3s-3-heptyloxiran-2-yl-1-methoxyocta-46-diyn-3-one.jpg "2D Structure of 8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | + | 0.6468 | 64.68% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6640 | 66.40% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.8455 | 84.55% |
| OATP1B3 inhibitior | + | 0.9518 | 95.18% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5759 | 57.59% |
| P-glycoprotein inhibitior | - | 0.6901 | 69.01% |
| P-glycoprotein substrate | - | 0.6234 | 62.34% |
| CYP3A4 substrate | + | 0.5968 | 59.68% |
| CYP2C9 substrate | - | 0.6180 | 61.80% |
| CYP2D6 substrate | - | 0.8085 | 80.85% |
| CYP3A4 inhibition | - | 0.6900 | 69.00% |
| CYP2C9 inhibition | - | 0.7598 | 75.98% |
| CYP2C19 inhibition | - | 0.6326 | 63.26% |
| CYP2D6 inhibition | - | 0.9024 | 90.24% |
| CYP1A2 inhibition | - | 0.5988 | 59.88% |
| CYP2C8 inhibition | + | 0.4470 | 44.70% |
| CYP inhibitory promiscuity | - | 0.8315 | 83.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.6743 | 67.43% |
| Eye corrosion | - | 0.8546 | 85.46% |
| Eye irritation | + | 0.6536 | 65.36% |
| Skin irritation | - | 0.6618 | 66.18% |
| Skin corrosion | - | 0.9452 | 94.52% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5681 | 56.81% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5196 | 51.96% |
| skin sensitisation | + | 0.4829 | 48.29% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.7825 | 78.25% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.8337 | 83.37% |
| Acute Oral Toxicity (c) | III | 0.4235 | 42.35% |
| Estrogen receptor binding | - | 0.5562 | 55.62% |
| Androgen receptor binding | - | 0.7496 | 74.96% |
| Thyroid receptor binding | + | 0.5518 | 55.18% |
| Glucocorticoid receptor binding | - | 0.6582 | 65.82% |
| Aromatase binding | - | 0.7263 | 72.63% |
| PPAR gamma | - | 0.5758 | 57.58% |
| Honey bee toxicity | - | 0.9150 | 91.50% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.7302 | 73.02% |
| Fish aquatic toxicity | + | 0.7886 | 78.86% |
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 | 98.56% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.40% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.56% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.29% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.81% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.40% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.91% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.30% | 94.73% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 85.89% | 90.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.53% | 92.50% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 84.81% | 94.01% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.23% | 96.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.25% | 82.38% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.55% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.46% | 100.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.18% | 80.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.50% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.04% | 91.24% |
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