methyl (3S)-3-[(1S,3'S,4R,6S,7R,8S,11R)-3',6-dihydroxy-6-methyl-2,5'-dioxospiro[3-oxatricyclo[5.3.1.04,11]undec-9-ene-8,2'-oxolane]-9-yl]-4-methylpent-4-enoate
| Internal ID | a711722b-fff0-427b-acb9-6ae42e517200 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | methyl (3S)-3-[(1S,3'S,4R,6S,7R,8S,11R)-3',6-dihydroxy-6-methyl-2,5'-dioxospiro[3-oxatricyclo[5.3.1.04,11]undec-9-ene-8,2'-oxolane]-9-yl]-4-methylpent-4-enoate |
| SMILES (Canonical) | CC(=C)C(CC(=O)OC)C1=CC2C3C(CC(C3C14C(CC(=O)O4)O)(C)O)OC2=O |
| SMILES (Isomeric) | CC(=C)[C@H](CC(=O)OC)C1=C[C@H]2[C@@H]3[C@@H](C[C@]([C@@H]3[C@@]14[C@H](CC(=O)O4)O)(C)O)OC2=O |
| InChI | InChI=1S/C21H26O8/c1-9(2)10(6-15(23)27-4)12-5-11-17-13(28-19(11)25)8-20(3,26)18(17)21(12)14(22)7-16(24)29-21/h5,10-11,13-14,17-18,22,26H,1,6-8H2,2-4H3/t10-,11-,13+,14-,17+,18+,20-,21-/m0/s1 |
| InChI Key | LGDPFSGSVUCBTJ-IEBQMVGNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O8 |
| Molecular Weight | 406.40 g/mol |
| Exact Mass | 406.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.66 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of methyl (3S)-3-[(1S,3'S,4R,6S,7R,8S,11R)-3',6-dihydroxy-6-methyl-2,5'-dioxospiro[3-oxatricyclo[5.3.1.04,11]undec-9-ene-8,2'-oxolane]-9-yl]-4-methylpent-4-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/92ea0950-85af-11ee-9b1b-05d4b44a3271.jpg "2D Structure of methyl (3S)-3-[(1S,3'S,4R,6S,7R,8S,11R)-3',6-dihydroxy-6-methyl-2,5'-dioxospiro[3-oxatricyclo[5.3.1.04,11]undec-9-ene-8,2'-oxolane]-9-yl]-4-methylpent-4-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9835 | 98.35% |
| Caco-2 | - | 0.6284 | 62.84% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5629 | 56.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8621 | 86.21% |
| OATP1B3 inhibitior | + | 0.8201 | 82.01% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5828 | 58.28% |
| P-glycoprotein inhibitior | - | 0.6335 | 63.35% |
| P-glycoprotein substrate | + | 0.5068 | 50.68% |
| CYP3A4 substrate | + | 0.6852 | 68.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8623 | 86.23% |
| CYP3A4 inhibition | - | 0.6949 | 69.49% |
| CYP2C9 inhibition | - | 0.9199 | 91.99% |
| CYP2C19 inhibition | - | 0.9017 | 90.17% |
| CYP2D6 inhibition | - | 0.9267 | 92.67% |
| CYP1A2 inhibition | - | 0.8948 | 89.48% |
| CYP2C8 inhibition | + | 0.4651 | 46.51% |
| CYP inhibitory promiscuity | - | 0.9302 | 93.02% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9019 | 90.19% |
| Carcinogenicity (trinary) | Non-required | 0.4398 | 43.98% |
| Eye corrosion | - | 0.9750 | 97.50% |
| Eye irritation | - | 0.9339 | 93.39% |
| Skin irritation | - | 0.6251 | 62.51% |
| Skin corrosion | - | 0.9180 | 91.80% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4515 | 45.15% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6325 | 63.25% |
| skin sensitisation | - | 0.6850 | 68.50% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.9009 | 90.09% |
| Acute Oral Toxicity (c) | III | 0.4606 | 46.06% |
| Estrogen receptor binding | + | 0.6703 | 67.03% |
| Androgen receptor binding | + | 0.7074 | 70.74% |
| Thyroid receptor binding | - | 0.4896 | 48.96% |
| Glucocorticoid receptor binding | + | 0.7480 | 74.80% |
| Aromatase binding | - | 0.5377 | 53.77% |
| PPAR gamma | + | 0.6303 | 63.03% |
| Honey bee toxicity | - | 0.7226 | 72.26% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8979 | 89.79% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.36% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.15% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.16% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.41% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.62% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.95% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.19% | 98.95% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.02% | 94.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.05% | 99.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.85% | 89.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.66% | 95.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.63% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.21% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.06% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.07% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162882172 |
| LOTUS | LTS0231851 |
| wikiData | Q105151291 |