(3R,8aR)-5-methyl-3-[(14S)-14-methylhexadecoxy]-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
| Internal ID | d6325cf6-4efd-49f6-935c-c25f6dd4dc9b |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (3R,8aR)-5-methyl-3-[(14S)-14-methylhexadecoxy]-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one |
| SMILES (Canonical) | CCC(C)CCCCCCCCCCCCCOP1(=O)OCC2COC(=O)C2=C(O1)C |
| SMILES (Isomeric) | CC[C@H](C)CCCCCCCCCCCCCO[P@]1(=O)OC[C@H]2COC(=O)C2=C(O1)C |
| InChI | InChI=1S/C24H43O6P/c1-4-20(2)16-14-12-10-8-6-5-7-9-11-13-15-17-28-31(26)29-19-22-18-27-24(25)23(22)21(3)30-31/h20,22H,4-19H2,1-3H3/t20-,22+,31+/m0/s1 |
| InChI Key | LWLSKEDYCJJJAK-GYWHWRDRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H43O6P |
| Molecular Weight | 458.60 g/mol |
| Exact Mass | 458.27972608 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 7.33 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of (3R,8aR)-5-methyl-3-[(14S)-14-methylhexadecoxy]-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/06fdf8d0-84ed-11ee-9db2-fbdfe2949637.jpg "2D Structure of (3R,8aR)-5-methyl-3-[(14S)-14-methylhexadecoxy]-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9824 | 98.24% |
| Caco-2 | - | 0.5400 | 54.00% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5834 | 58.34% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.9324 | 93.24% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7072 | 70.72% |
| P-glycoprotein inhibitior | + | 0.5920 | 59.20% |
| P-glycoprotein substrate | - | 0.5857 | 58.57% |
| CYP3A4 substrate | + | 0.6205 | 62.05% |
| CYP2C9 substrate | + | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8732 | 87.32% |
| CYP3A4 inhibition | - | 0.6614 | 66.14% |
| CYP2C9 inhibition | - | 0.7575 | 75.75% |
| CYP2C19 inhibition | - | 0.7213 | 72.13% |
| CYP2D6 inhibition | - | 0.8826 | 88.26% |
| CYP1A2 inhibition | - | 0.6904 | 69.04% |
| CYP2C8 inhibition | - | 0.7834 | 78.34% |
| CYP inhibitory promiscuity | - | 0.8776 | 87.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5095 | 50.95% |
| Eye corrosion | - | 0.9535 | 95.35% |
| Eye irritation | - | 0.6227 | 62.27% |
| Skin irritation | - | 0.7222 | 72.22% |
| Skin corrosion | - | 0.9244 | 92.44% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4172 | 41.72% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8670 | 86.70% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6757 | 67.57% |
| Acute Oral Toxicity (c) | III | 0.4270 | 42.70% |
| Estrogen receptor binding | + | 0.6108 | 61.08% |
| Androgen receptor binding | + | 0.7912 | 79.12% |
| Thyroid receptor binding | - | 0.5984 | 59.84% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.6038 | 60.38% |
| PPAR gamma | + | 0.5667 | 56.67% |
| Honey bee toxicity | - | 0.8341 | 83.41% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 | 97.12% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.25% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.39% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.03% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.97% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.54% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.53% | 93.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.29% | 94.66% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.10% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.92% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.15% | 97.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.95% | 85.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.68% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.29% | 94.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.18% | 97.21% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.55% | 91.24% |
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 | 163061417 |
| LOTUS | LTS0216214 |
| wikiData | Q105158392 |