(3S,8aR)-3-[(13R)-13-hydroxyhexadecoxy]-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
| Internal ID | 54d7a302-8b65-4f10-83cc-21d178e13c73 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (3S,8aR)-3-[(13R)-13-hydroxyhexadecoxy]-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one |
| SMILES (Canonical) | CCCC(CCCCCCCCCCCCOP1(=O)OCC2COC(=O)C2=C(O1)C)O |
| SMILES (Isomeric) | CCC[C@H](CCCCCCCCCCCCO[P@@]1(=O)OC[C@H]2COC(=O)C2=C(O1)C)O |
| InChI | InChI=1S/C23H41O7P/c1-3-14-21(24)15-12-10-8-6-4-5-7-9-11-13-16-28-31(26)29-18-20-17-27-23(25)22(20)19(2)30-31/h20-21,24H,3-18H2,1-2H3/t20-,21-,31+/m1/s1 |
| InChI Key | AKDBMRUOZOXUBI-OTTFNGSOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H41O7P |
| Molecular Weight | 460.50 g/mol |
| Exact Mass | 460.25899064 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 6.06 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of (3S,8aR)-3-[(13R)-13-hydroxyhexadecoxy]-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/dbdf6c60-850b-11ee-8c8e-478667480214.jpg "2D Structure of (3S,8aR)-3-[(13R)-13-hydroxyhexadecoxy]-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9638 | 96.38% |
| Caco-2 | - | 0.6335 | 63.35% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6956 | 69.56% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.9328 | 93.28% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5823 | 58.23% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.5674 | 56.74% |
| CYP3A4 substrate | + | 0.6279 | 62.79% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8609 | 86.09% |
| CYP3A4 inhibition | - | 0.6452 | 64.52% |
| CYP2C9 inhibition | - | 0.7611 | 76.11% |
| CYP2C19 inhibition | - | 0.7271 | 72.71% |
| CYP2D6 inhibition | - | 0.8739 | 87.39% |
| CYP1A2 inhibition | - | 0.7435 | 74.35% |
| CYP2C8 inhibition | - | 0.7661 | 76.61% |
| CYP inhibitory promiscuity | - | 0.9108 | 91.08% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4895 | 48.95% |
| Eye corrosion | - | 0.9590 | 95.90% |
| Eye irritation | - | 0.6940 | 69.40% |
| Skin irritation | - | 0.7276 | 72.76% |
| Skin corrosion | - | 0.9038 | 90.38% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6637 | 66.37% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5341 | 53.41% |
| skin sensitisation | - | 0.8569 | 85.69% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.7131 | 71.31% |
| Acute Oral Toxicity (c) | III | 0.4243 | 42.43% |
| Estrogen receptor binding | + | 0.5755 | 57.55% |
| Androgen receptor binding | + | 0.7394 | 73.94% |
| Thyroid receptor binding | - | 0.5508 | 55.08% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6219 | 62.19% |
| Honey bee toxicity | - | 0.8470 | 84.70% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6047 | 60.47% |
| Fish aquatic toxicity | + | 0.9782 | 97.82% |
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 | 97.98% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.37% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.47% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.99% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.98% | 85.94% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.50% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.47% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.81% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.65% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.17% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.12% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.02% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.51% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.81% | 94.73% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 82.45% | 95.00% |
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 | 163061412 |
| LOTUS | LTS0047067 |
| wikiData | Q104913552 |