[2,9,10-Triacetyloxy-13-chloro-4-(chloromethyl)-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-7-yl] acetate
| Internal ID | 4981d3d9-b8ac-4d48-9a40-658a1bafa367 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [2,9,10-triacetyloxy-13-chloro-4-(chloromethyl)-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H36Cl2O12/c1-11-18(30)22-28(12(2)25(35)41-22)24(40-16(6)34)21-26(7,17(37-13(3)31)8-9-27(21,36)10-29)23(39-15(5)33)20(19(11)42-28)38-14(4)32/h12,17-24,36H,1,8-10H2,2-7H3 |
| InChI Key | KIMXJMFOOXBKDM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36Cl2O12 |
| Molecular Weight | 635.50 g/mol |
| Exact Mass | 634.1583820 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.98 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [2,9,10-Triacetyloxy-13-chloro-4-(chloromethyl)-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2d220750-8559-11ee-aa79-a5d345627c05.jpg "2D Structure of [2,9,10-Triacetyloxy-13-chloro-4-(chloromethyl)-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-7-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | - | 0.7895 | 78.95% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7494 | 74.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8346 | 83.46% |
| OATP1B3 inhibitior | + | 0.8046 | 80.46% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6492 | 64.92% |
| P-glycoprotein inhibitior | + | 0.7389 | 73.89% |
| P-glycoprotein substrate | - | 0.5575 | 55.75% |
| CYP3A4 substrate | + | 0.7133 | 71.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8701 | 87.01% |
| CYP3A4 inhibition | - | 0.7047 | 70.47% |
| CYP2C9 inhibition | - | 0.7758 | 77.58% |
| CYP2C19 inhibition | - | 0.8143 | 81.43% |
| CYP2D6 inhibition | - | 0.8908 | 89.08% |
| CYP1A2 inhibition | - | 0.8175 | 81.75% |
| CYP2C8 inhibition | + | 0.5512 | 55.12% |
| CYP inhibitory promiscuity | - | 0.8878 | 88.78% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8938 | 89.38% |
| Carcinogenicity (trinary) | Non-required | 0.4495 | 44.95% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.8952 | 89.52% |
| Skin irritation | - | 0.5395 | 53.95% |
| Skin corrosion | - | 0.8769 | 87.69% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3997 | 39.97% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5287 | 52.87% |
| skin sensitisation | - | 0.8307 | 83.07% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7179 | 71.79% |
| Acute Oral Toxicity (c) | III | 0.5673 | 56.73% |
| Estrogen receptor binding | + | 0.7972 | 79.72% |
| Androgen receptor binding | + | 0.6742 | 67.42% |
| Thyroid receptor binding | + | 0.5603 | 56.03% |
| Glucocorticoid receptor binding | + | 0.7323 | 73.23% |
| Aromatase binding | + | 0.6761 | 67.61% |
| PPAR gamma | + | 0.7636 | 76.36% |
| Honey bee toxicity | - | 0.7133 | 71.33% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5850 | 58.50% |
| Fish aquatic toxicity | + | 0.9870 | 98.70% |
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 | 94.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.40% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.76% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.59% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.44% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.32% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.69% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.47% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.47% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.42% | 91.19% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.92% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.59% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.31% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.65% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.57% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.17% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.44% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.23% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.73% | 89.00% |
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 | 75080323 |
| LOTUS | LTS0063145 |
| wikiData | Q105141599 |