(3S,8aR)-3-[(15S)-15-hydroxyhexadecoxy]-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
| Internal ID | c7a75cae-c29f-4c34-8b59-66a46ced7e37 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (3S,8aR)-3-[(15S)-15-hydroxyhexadecoxy]-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one |
| SMILES (Canonical) | CC1=C2C(COC2=O)COP(=O)(O1)OCCCCCCCCCCCCCCC(C)O |
| SMILES (Isomeric) | CC1=C2[C@H](COC2=O)CO[P@@](=O)(O1)OCCCCCCCCCCCCCC[C@H](C)O |
| InChI | InChI=1S/C23H41O7P/c1-19(24)15-13-11-9-7-5-3-4-6-8-10-12-14-16-28-31(26)29-18-21-17-27-23(25)22(21)20(2)30-31/h19,21,24H,3-18H2,1-2H3/t19-,21+,31-/m0/s1 |
| InChI Key | CYWMPQGLAWZTPM-RWQLPTIWSA-N |
| Popularity | 0 references 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 | 5.80 |
| 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-[(15S)-15-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/2023/11/5de5e070-85d8-11ee-8369-47cbf8f83f0b.jpg "2D Structure of (3S,8aR)-3-[(15S)-15-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 | + | 0.9572 | 95.72% |
| Caco-2 | - | 0.6712 | 67.12% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7117 | 71.17% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.9400 | 94.00% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.5682 | 56.82% |
| P-glycoprotein inhibitior | - | 0.4526 | 45.26% |
| P-glycoprotein substrate | - | 0.6358 | 63.58% |
| CYP3A4 substrate | + | 0.6275 | 62.75% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8609 | 86.09% |
| CYP3A4 inhibition | - | 0.6678 | 66.78% |
| CYP2C9 inhibition | - | 0.7815 | 78.15% |
| CYP2C19 inhibition | - | 0.7784 | 77.84% |
| CYP2D6 inhibition | - | 0.8875 | 88.75% |
| CYP1A2 inhibition | - | 0.7311 | 73.11% |
| CYP2C8 inhibition | - | 0.8406 | 84.06% |
| CYP inhibitory promiscuity | - | 0.9471 | 94.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5069 | 50.69% |
| Eye corrosion | - | 0.9611 | 96.11% |
| Eye irritation | - | 0.7637 | 76.37% |
| Skin irritation | - | 0.7220 | 72.20% |
| Skin corrosion | - | 0.9066 | 90.66% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4631 | 46.31% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5534 | 55.34% |
| skin sensitisation | - | 0.8537 | 85.37% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5839 | 58.39% |
| Acute Oral Toxicity (c) | III | 0.4408 | 44.08% |
| Estrogen receptor binding | + | 0.6528 | 65.28% |
| Androgen receptor binding | + | 0.7553 | 75.53% |
| Thyroid receptor binding | - | 0.5411 | 54.11% |
| Glucocorticoid receptor binding | - | 0.4814 | 48.14% |
| Aromatase binding | - | 0.4871 | 48.71% |
| PPAR gamma | + | 0.6005 | 60.05% |
| Honey bee toxicity | - | 0.8314 | 83.14% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7076 | 70.76% |
| Fish aquatic toxicity | + | 0.9831 | 98.31% |
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 | 97.69% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.79% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.03% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.25% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.26% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.55% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.24% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.30% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.91% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.02% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.55% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.15% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.72% | 93.03% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.02% | 97.21% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.92% | 85.94% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.99% | 80.33% |
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 | 163053379 |
| LOTUS | LTS0177586 |
| wikiData | Q104972589 |