[(1R,2R,3S,7S,8R,9R,11S,13S,14R,17R)-9-acetyloxy-13-chloro-2-hydroxy-4,8,17-trimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadec-4-en-7-yl] acetate
| Internal ID | fd82d3df-5440-44a3-98ed-c9fdd6d56633 |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | [(1R,2R,3S,7S,8R,9R,11S,13S,14R,17R)-9-acetyloxy-13-chloro-2-hydroxy-4,8,17-trimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadec-4-en-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H31ClO8/c1-10-7-8-16(30-13(4)26)23(6)17(31-14(5)27)9-15-11(2)19(25)21-24(33-15,20(28)18(10)23)12(3)22(29)32-21/h7,12,15-21,28H,2,8-9H2,1,3-6H3/t12-,15-,16-,17+,18+,19-,20+,21-,23+,24+/m0/s1 |
| InChI Key | KCKRPJJFBBQDGW-DOODRCPXSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H31ClO8 |
| Molecular Weight | 482.90 g/mol |
| Exact Mass | 482.1707456 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3S,7S,8R,9R,11S,13S,14R,17R)-9-acetyloxy-13-chloro-2-hydroxy-4,8,17-trimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadec-4-en-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/abadc730-865b-11ee-a098-3f963e365faa.jpg "2D Structure of [(1R,2R,3S,7S,8R,9R,11S,13S,14R,17R)-9-acetyloxy-13-chloro-2-hydroxy-4,8,17-trimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadec-4-en-7-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | - | 0.7140 | 71.40% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6261 | 62.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8439 | 84.39% |
| OATP1B3 inhibitior | - | 0.2829 | 28.29% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6254 | 62.54% |
| P-glycoprotein inhibitior | + | 0.5740 | 57.40% |
| P-glycoprotein substrate | - | 0.5662 | 56.62% |
| CYP3A4 substrate | + | 0.7047 | 70.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | - | 0.7777 | 77.77% |
| CYP2C9 inhibition | - | 0.8990 | 89.90% |
| CYP2C19 inhibition | - | 0.8334 | 83.34% |
| CYP2D6 inhibition | - | 0.9353 | 93.53% |
| CYP1A2 inhibition | - | 0.8113 | 81.13% |
| CYP2C8 inhibition | + | 0.4616 | 46.16% |
| CYP inhibitory promiscuity | - | 0.8591 | 85.91% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8557 | 85.57% |
| Carcinogenicity (trinary) | Danger | 0.5379 | 53.79% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9249 | 92.49% |
| Skin irritation | - | 0.6024 | 60.24% |
| Skin corrosion | - | 0.8777 | 87.77% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5802 | 58.02% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6553 | 65.53% |
| skin sensitisation | - | 0.7384 | 73.84% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6317 | 63.17% |
| Acute Oral Toxicity (c) | III | 0.4568 | 45.68% |
| Estrogen receptor binding | + | 0.8150 | 81.50% |
| Androgen receptor binding | + | 0.6549 | 65.49% |
| Thyroid receptor binding | + | 0.5858 | 58.58% |
| Glucocorticoid receptor binding | + | 0.8177 | 81.77% |
| Aromatase binding | + | 0.6788 | 67.88% |
| PPAR gamma | + | 0.7436 | 74.36% |
| Honey bee toxicity | - | 0.6188 | 61.88% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9918 | 99.18% |
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 | 95.28% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.51% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.42% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.79% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.04% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.24% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.93% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.92% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.61% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.71% | 90.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.44% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.09% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.41% | 91.07% |
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 | 10743422 |
| LOTUS | LTS0166336 |
| wikiData | Q105138803 |