Methyl 11,16-dihydroxy-2,6,6,11,14,16-hexamethyl-8,15,17-trioxospiro[7-oxatetracyclo[12.3.1.02,12.05,10]octadeca-4,9-diene-18,2'-oxirane]-1-carboxylate
| Internal ID | f43d5fca-bce9-46ef-b804-3f28e08cc690 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | methyl 11,16-dihydroxy-2,6,6,11,14,16-hexamethyl-8,15,17-trioxospiro[7-oxatetracyclo[12.3.1.02,12.05,10]octadeca-4,9-diene-18,2'-oxirane]-1-carboxylate |
| SMILES (Canonical) | CC1(C2=CCC3(C(CC4(C(=O)C(C(=O)C3(C45CO5)C(=O)OC)(C)O)C)C(C2=CC(=O)O1)(C)O)C)C |
| SMILES (Isomeric) | CC1(C2=CCC3(C(CC4(C(=O)C(C(=O)C3(C45CO5)C(=O)OC)(C)O)C)C(C2=CC(=O)O1)(C)O)C)C |
| InChI | InChI=1S/C26H32O9/c1-20(2)13-8-9-21(3)15(23(5,31)14(13)10-16(27)35-20)11-22(4)17(28)24(6,32)18(29)26(21,19(30)33-7)25(22)12-34-25/h8,10,15,31-32H,9,11-12H2,1-7H3 |
| InChI Key | XGYXSVBDXZSQAO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O9 |
| Molecular Weight | 488.50 g/mol |
| Exact Mass | 488.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.19 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of Methyl 11,16-dihydroxy-2,6,6,11,14,16-hexamethyl-8,15,17-trioxospiro[7-oxatetracyclo[12.3.1.02,12.05,10]octadeca-4,9-diene-18,2'-oxirane]-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f124e4b0-86bc-11ee-baf1-cfb98ee094bf.jpg "2D Structure of Methyl 11,16-dihydroxy-2,6,6,11,14,16-hexamethyl-8,15,17-trioxospiro[7-oxatetracyclo[12.3.1.02,12.05,10]octadeca-4,9-diene-18,2'-oxirane]-1-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9646 | 96.46% |
| Caco-2 | - | 0.5545 | 55.45% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7867 | 78.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8844 | 88.44% |
| OATP1B3 inhibitior | + | 0.9011 | 90.11% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8864 | 88.64% |
| BSEP inhibitior | + | 0.7535 | 75.35% |
| P-glycoprotein inhibitior | - | 0.4412 | 44.12% |
| P-glycoprotein substrate | - | 0.5493 | 54.93% |
| CYP3A4 substrate | + | 0.6672 | 66.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8930 | 89.30% |
| CYP3A4 inhibition | - | 0.7688 | 76.88% |
| CYP2C9 inhibition | - | 0.7519 | 75.19% |
| CYP2C19 inhibition | - | 0.8107 | 81.07% |
| CYP2D6 inhibition | - | 0.9186 | 91.86% |
| CYP1A2 inhibition | - | 0.7606 | 76.06% |
| CYP2C8 inhibition | + | 0.5529 | 55.29% |
| CYP inhibitory promiscuity | - | 0.9058 | 90.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6155 | 61.55% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.8592 | 85.92% |
| Skin irritation | - | 0.6862 | 68.62% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5116 | 51.16% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5199 | 51.99% |
| skin sensitisation | - | 0.7939 | 79.39% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6811 | 68.11% |
| Acute Oral Toxicity (c) | I | 0.4504 | 45.04% |
| Estrogen receptor binding | + | 0.7427 | 74.27% |
| Androgen receptor binding | + | 0.7677 | 76.77% |
| Thyroid receptor binding | + | 0.7506 | 75.06% |
| Glucocorticoid receptor binding | + | 0.6773 | 67.73% |
| Aromatase binding | + | 0.7827 | 78.27% |
| PPAR gamma | + | 0.6042 | 60.42% |
| Honey bee toxicity | - | 0.7849 | 78.49% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 | 99.42% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.36% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.22% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.11% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.07% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.68% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.22% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.09% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.61% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.62% | 83.82% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.02% | 92.94% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.85% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.85% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.54% | 97.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.35% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.56% | 94.00% |
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 | 162816079 |
| LOTUS | LTS0164238 |
| wikiData | Q104200975 |