methyl (2R)-2-acetyloxy-2-[(1S,3S,7R,8R,9R,12S,13R)-13-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
| Internal ID | 2b3c0b9b-793c-4cd3-ad76-e6e43f998014 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | methyl (2R)-2-acetyloxy-2-[(1S,3S,7R,8R,9R,12S,13R)-13-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H36O11/c1-13-16-8-9-27(5)23(15-10-19(32)39-24(15)34)38-20(33)12-29(13,27)40-18-11-17(31)26(3,4)22(28(16,18)6)21(25(35)36-7)37-14(2)30/h10,16,18,21-24,34H,1,8-9,11-12H2,2-7H3/t16-,18-,21+,22-,23-,24+,27-,28-,29-/m0/s1 |
| InChI Key | FYBNMNUMWPMQOP-NJZGKUOWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H36O11 |
| Molecular Weight | 560.60 g/mol |
| Exact Mass | 560.22576196 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.94 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of methyl (2R)-2-acetyloxy-2-[(1S,3S,7R,8R,9R,12S,13R)-13-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/97a08ab0-868a-11ee-b9a9-7d69c59606be.jpg "2D Structure of methyl (2R)-2-acetyloxy-2-[(1S,3S,7R,8R,9R,12S,13R)-13-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9792 | 97.92% |
| Caco-2 | - | 0.7843 | 78.43% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7898 | 78.98% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | - | 0.4103 | 41.03% |
| OATP1B3 inhibitior | - | 0.5326 | 53.26% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7654 | 76.54% |
| P-glycoprotein inhibitior | + | 0.7887 | 78.87% |
| P-glycoprotein substrate | + | 0.6337 | 63.37% |
| CYP3A4 substrate | + | 0.7199 | 71.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8888 | 88.88% |
| CYP3A4 inhibition | + | 0.5790 | 57.90% |
| CYP2C9 inhibition | - | 0.8607 | 86.07% |
| CYP2C19 inhibition | - | 0.8771 | 87.71% |
| CYP2D6 inhibition | - | 0.9474 | 94.74% |
| CYP1A2 inhibition | - | 0.8152 | 81.52% |
| CYP2C8 inhibition | + | 0.5765 | 57.65% |
| CYP inhibitory promiscuity | - | 0.9239 | 92.39% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5164 | 51.64% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.8855 | 88.55% |
| Skin irritation | - | 0.5937 | 59.37% |
| Skin corrosion | - | 0.9041 | 90.41% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6001 | 60.01% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8192 | 81.92% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5585 | 55.85% |
| Acute Oral Toxicity (c) | I | 0.5775 | 57.75% |
| Estrogen receptor binding | + | 0.7303 | 73.03% |
| Androgen receptor binding | + | 0.7546 | 75.46% |
| Thyroid receptor binding | + | 0.5635 | 56.35% |
| Glucocorticoid receptor binding | + | 0.7953 | 79.53% |
| Aromatase binding | + | 0.7221 | 72.21% |
| PPAR gamma | + | 0.7066 | 70.66% |
| Honey bee toxicity | - | 0.6558 | 65.58% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9912 | 99.12% |
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 | 99.36% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.53% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.94% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.44% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.45% | 98.95% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 89.71% | 95.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.87% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.78% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.66% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.14% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.04% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.84% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.48% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.32% | 86.33% |
| CHEMBL204 | P00734 | Thrombin | 84.15% | 96.01% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.13% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.42% | 96.38% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.38% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.52% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.93% | 100.00% |
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 | 162914729 |
| LOTUS | LTS0139910 |
| wikiData | Q105004406 |