[(1R,2S,3Z,5S,7S,8R,11R,12R,13S,14S,15S,17R)-13,15-diacetyloxy-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.02,17.08,12]heptadec-3-en-5-yl] acetate
| Internal ID | 10aac5f9-e71d-4191-8f6f-1d83af945774 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [(1R,2S,3Z,5S,7S,8R,11R,12R,13S,14S,15S,17R)-13,15-diacetyloxy-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.02,17.08,12]heptadec-3-en-5-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H31ClO10/c1-10-16(34-12(3)28)9-8-15-17-20(31)25(7,37-14(5)30)19(24(15,17)6)22(35-13(4)29)26(33)11(2)23(32)36-21(26)18(10)27/h8-9,11,15-19,21-22,33H,1H2,2-7H3/b9-8-/t11-,15-,16-,17-,18-,19+,21-,22-,24-,25-,26-/m0/s1 |
| InChI Key | JXKSDXDFYWNQBA-NAHGDPTBSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C26H31ClO10 |
| Molecular Weight | 539.00 g/mol |
| Exact Mass | 538.1605749 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3Z,5S,7S,8R,11R,12R,13S,14S,15S,17R)-13,15-diacetyloxy-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.02,17.08,12]heptadec-3-en-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a49395e0-8627-11ee-9651-6568e1657d8d.jpg "2D Structure of [(1R,2S,3Z,5S,7S,8R,11R,12R,13S,14S,15S,17R)-13,15-diacetyloxy-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.02,17.08,12]heptadec-3-en-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9862 | 98.62% |
| Caco-2 | - | 0.7343 | 73.43% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5666 | 56.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8357 | 83.57% |
| OATP1B3 inhibitior | + | 0.8848 | 88.48% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8447 | 84.47% |
| P-glycoprotein inhibitior | + | 0.7638 | 76.38% |
| P-glycoprotein substrate | - | 0.5631 | 56.31% |
| CYP3A4 substrate | + | 0.6831 | 68.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8862 | 88.62% |
| CYP3A4 inhibition | - | 0.6719 | 67.19% |
| CYP2C9 inhibition | - | 0.8707 | 87.07% |
| CYP2C19 inhibition | - | 0.7861 | 78.61% |
| CYP2D6 inhibition | - | 0.9187 | 91.87% |
| CYP1A2 inhibition | - | 0.8129 | 81.29% |
| CYP2C8 inhibition | + | 0.5994 | 59.94% |
| CYP inhibitory promiscuity | - | 0.7694 | 76.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8444 | 84.44% |
| Carcinogenicity (trinary) | Danger | 0.6553 | 65.53% |
| Eye corrosion | - | 0.9661 | 96.61% |
| Eye irritation | - | 0.9024 | 90.24% |
| Skin irritation | - | 0.6326 | 63.26% |
| Skin corrosion | - | 0.9115 | 91.15% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5252 | 52.52% |
| Micronuclear | - | 0.5141 | 51.41% |
| Hepatotoxicity | + | 0.6679 | 66.79% |
| skin sensitisation | - | 0.6526 | 65.26% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6648 | 66.48% |
| Acute Oral Toxicity (c) | III | 0.5148 | 51.48% |
| Estrogen receptor binding | + | 0.7180 | 71.80% |
| Androgen receptor binding | + | 0.6874 | 68.74% |
| Thyroid receptor binding | + | 0.6550 | 65.50% |
| Glucocorticoid receptor binding | + | 0.6485 | 64.85% |
| Aromatase binding | + | 0.5900 | 59.00% |
| PPAR gamma | + | 0.6591 | 65.91% |
| Honey bee toxicity | - | 0.5594 | 55.94% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9897 | 98.97% |
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 | 97.24% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.48% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 94.03% | 94.80% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.72% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.63% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.51% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.20% | 91.07% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.24% | 97.28% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.67% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.25% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.18% | 97.25% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.08% | 91.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.87% | 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 | 101603382 |
| LOTUS | LTS0208625 |
| wikiData | Q104397355 |