15-[5-(Dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-14-methyl-19-prop-1-enyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
| Internal ID | bd28fe5d-8b85-4efb-8112-32654347cba2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | 15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-14-methyl-19-prop-1-enyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione |
| SMILES (Canonical) | CC=CC1CCCC(C(C(=O)C2=CC3C4CC(C(C4C=CC3C2CC(=O)O1)O)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6CCC(C(O6)C)N(C)C |
| SMILES (Isomeric) | CC=CC1CCCC(C(C(=O)C2=CC3C4CC(C(C4C=CC3C2CC(=O)O1)O)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6CCC(C(O6)C)N(C)C |
| InChI | InChI=1S/C42H65NO11/c1-10-12-25-13-11-14-33(53-36-18-17-32(43(5)6)23(3)50-36)22(2)37(45)31-19-28-26(30(31)21-35(44)52-25)15-16-27-29(28)20-34(38(27)46)54-42-41(49-9)40(48-8)39(47-7)24(4)51-42/h10,12,15-16,19,22-30,32-34,36,38-42,46H,11,13-14,17-18,20-21H2,1-9H3 |
| InChI Key | FVJKAJZISUNYDK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H65NO11 |
| Molecular Weight | 760.00 g/mol |
| Exact Mass | 759.45576189 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.62 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 15-[5-(Dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-14-methyl-19-prop-1-enyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione](https://plantaedb.com/storage/docs/compounds/2023/11/17156bb0-8312-11ee-b2e2-8f4f3aab908b.jpg "2D Structure of 15-[5-(Dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-14-methyl-19-prop-1-enyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9153 | 91.53% |
| Caco-2 | - | 0.8305 | 83.05% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6000 | 60.00% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8081 | 80.81% |
| OATP1B3 inhibitior | + | 0.9025 | 90.25% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5571 | 55.71% |
| BSEP inhibitior | + | 0.9911 | 99.11% |
| P-glycoprotein inhibitior | + | 0.7835 | 78.35% |
| P-glycoprotein substrate | + | 0.7216 | 72.16% |
| CYP3A4 substrate | + | 0.7225 | 72.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8771 | 87.71% |
| CYP3A4 inhibition | - | 0.8532 | 85.32% |
| CYP2C9 inhibition | - | 0.8430 | 84.30% |
| CYP2C19 inhibition | - | 0.8433 | 84.33% |
| CYP2D6 inhibition | - | 0.8587 | 85.87% |
| CYP1A2 inhibition | - | 0.6841 | 68.41% |
| CYP2C8 inhibition | + | 0.6000 | 60.00% |
| CYP inhibitory promiscuity | - | 0.9119 | 91.19% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4637 | 46.37% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9208 | 92.08% |
| Skin irritation | - | 0.7293 | 72.93% |
| Skin corrosion | - | 0.9144 | 91.44% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7348 | 73.48% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6303 | 63.03% |
| skin sensitisation | - | 0.8578 | 85.78% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4841 | 48.41% |
| Acute Oral Toxicity (c) | III | 0.5516 | 55.16% |
| Estrogen receptor binding | + | 0.7700 | 77.00% |
| Androgen receptor binding | + | 0.6729 | 67.29% |
| Thyroid receptor binding | - | 0.5560 | 55.60% |
| Glucocorticoid receptor binding | + | 0.6981 | 69.81% |
| Aromatase binding | + | 0.5530 | 55.30% |
| PPAR gamma | + | 0.7169 | 71.69% |
| Honey bee toxicity | + | 0.7386 | 73.86% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.7711 | 77.11% |
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 | 95.80% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.40% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.36% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.08% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.52% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.87% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.02% | 83.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.29% | 91.19% |
| CHEMBL3974 | P25116 | Proteinase-activated receptor 1 | 87.29% | 97.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.48% | 99.23% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.33% | 97.36% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.09% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.10% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.92% | 97.05% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.14% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.75% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.38% | 99.17% |
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 | 162984450 |
| LOTUS | LTS0017064 |
| wikiData | Q105002495 |