(15-Acetyloxy-7-chloro-5,12-dihydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.02,17.08,12]heptadec-3-en-13-yl) acetate
| Internal ID | 6a090997-d3a0-44ed-a693-52fce00b7116 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (15-acetyloxy-7-chloro-5,12-dihydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.02,17.08,12]heptadec-3-en-13-yl) acetate |
| SMILES (Canonical) | CC1C(=O)OC2C1(C(C3C4(C(C4C(=O)C3(C)OC(=O)C)C=CC(C(=C)C2Cl)O)C)OC(=O)C)O |
| SMILES (Isomeric) | CC1C(=O)OC2C1(C(C3C4(C(C4C(=O)C3(C)OC(=O)C)C=CC(C(=C)C2Cl)O)C)OC(=O)C)O |
| InChI | InChI=1S/C24H29ClO9/c1-9-14(28)8-7-13-15-18(29)23(6,34-12(4)27)17(22(13,15)5)20(32-11(3)26)24(31)10(2)21(30)33-19(24)16(9)25/h7-8,10,13-17,19-20,28,31H,1H2,2-6H3 |
| InChI Key | SVWXDQMPMMYOJL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H29ClO9 |
| Molecular Weight | 496.90 g/mol |
| Exact Mass | 496.1500102 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.08 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (15-Acetyloxy-7-chloro-5,12-dihydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.02,17.08,12]heptadec-3-en-13-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c27bf100-85d0-11ee-bb96-6ba60bfa7e4a.jpg "2D Structure of (15-Acetyloxy-7-chloro-5,12-dihydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.02,17.08,12]heptadec-3-en-13-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | - | 0.7149 | 71.49% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6064 | 60.64% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8444 | 84.44% |
| OATP1B3 inhibitior | + | 0.8832 | 88.32% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | + | 0.5931 | 59.31% |
| P-glycoprotein substrate | - | 0.5637 | 56.37% |
| CYP3A4 substrate | + | 0.6985 | 69.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8831 | 88.31% |
| CYP3A4 inhibition | - | 0.7782 | 77.82% |
| CYP2C9 inhibition | - | 0.8565 | 85.65% |
| CYP2C19 inhibition | - | 0.7756 | 77.56% |
| CYP2D6 inhibition | - | 0.9075 | 90.75% |
| CYP1A2 inhibition | - | 0.8240 | 82.40% |
| CYP2C8 inhibition | + | 0.5092 | 50.92% |
| CYP inhibitory promiscuity | - | 0.7002 | 70.02% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8444 | 84.44% |
| Carcinogenicity (trinary) | Danger | 0.6411 | 64.11% |
| Eye corrosion | - | 0.9716 | 97.16% |
| Eye irritation | - | 0.9222 | 92.22% |
| Skin irritation | - | 0.6275 | 62.75% |
| Skin corrosion | - | 0.9101 | 91.01% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.5259 | 52.59% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.6839 | 68.39% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6805 | 68.05% |
| Acute Oral Toxicity (c) | III | 0.5042 | 50.42% |
| Estrogen receptor binding | + | 0.6836 | 68.36% |
| Androgen receptor binding | + | 0.6719 | 67.19% |
| Thyroid receptor binding | + | 0.5907 | 59.07% |
| Glucocorticoid receptor binding | + | 0.6126 | 61.26% |
| Aromatase binding | + | 0.5661 | 56.61% |
| PPAR gamma | + | 0.5872 | 58.72% |
| Honey bee toxicity | - | 0.5502 | 55.02% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9901 | 99.01% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.57% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.02% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.88% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.43% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.27% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.13% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.35% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.87% | 94.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.89% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.68% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.60% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73837564 |
| LOTUS | LTS0156965 |
| wikiData | Q105329742 |