[(1S,2R,3R,4R,7R,8S,10Z,12R,13S,14R,16S,17S,18R)-2,17-diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-12-yl] butanoate
| Internal ID | 6ac3c654-e881-4d65-94b1-7fd89e635b7e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [(1S,2R,3R,4R,7R,8S,10Z,12R,13S,14R,16S,17S,18R)-2,17-diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-12-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H37ClO10/c1-8-9-18(32)37-17-11-10-12(2)20(29)24-28(34,14(4)26(33)39-24)23(36-16(6)31)19-13(3)21(35-15(5)30)22-25(38-22)27(17,19)7/h10-11,13-14,17,19-25,34H,2,8-9H2,1,3-7H3/b11-10-/t13-,14+,17-,19-,20+,21+,22+,23-,24+,25+,27-,28-/m1/s1 |
| InChI Key | MLAWVQOPJWMRSG-FKDIFRQESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H37ClO10 |
| Molecular Weight | 569.00 g/mol |
| Exact Mass | 568.2075251 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4R,7R,8S,10Z,12R,13S,14R,16S,17S,18R)-2,17-diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-12-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/d3a89e00-80fd-11ee-9c68-af68aa9b7d59.jpg "2D Structure of [(1S,2R,3R,4R,7R,8S,10Z,12R,13S,14R,16S,17S,18R)-2,17-diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-12-yl] butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9851 | 98.51% |
| Caco-2 | - | 0.7519 | 75.19% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5663 | 56.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7663 | 76.63% |
| OATP1B3 inhibitior | + | 0.8805 | 88.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9314 | 93.14% |
| P-glycoprotein inhibitior | + | 0.7757 | 77.57% |
| P-glycoprotein substrate | + | 0.6016 | 60.16% |
| CYP3A4 substrate | + | 0.7022 | 70.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8891 | 88.91% |
| CYP3A4 inhibition | - | 0.5596 | 55.96% |
| CYP2C9 inhibition | - | 0.7366 | 73.66% |
| CYP2C19 inhibition | - | 0.7797 | 77.97% |
| CYP2D6 inhibition | - | 0.8863 | 88.63% |
| CYP1A2 inhibition | - | 0.8003 | 80.03% |
| CYP2C8 inhibition | + | 0.5355 | 53.55% |
| CYP inhibitory promiscuity | - | 0.8301 | 83.01% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8244 | 82.44% |
| Carcinogenicity (trinary) | Danger | 0.5060 | 50.60% |
| Eye corrosion | - | 0.9782 | 97.82% |
| Eye irritation | - | 0.9057 | 90.57% |
| Skin irritation | - | 0.6683 | 66.83% |
| Skin corrosion | - | 0.8790 | 87.90% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4641 | 46.41% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5428 | 54.28% |
| skin sensitisation | - | 0.7447 | 74.47% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7164 | 71.64% |
| Acute Oral Toxicity (c) | III | 0.5024 | 50.24% |
| Estrogen receptor binding | + | 0.7405 | 74.05% |
| Androgen receptor binding | + | 0.6229 | 62.29% |
| Thyroid receptor binding | + | 0.5456 | 54.56% |
| Glucocorticoid receptor binding | + | 0.7311 | 73.11% |
| Aromatase binding | + | 0.6673 | 66.73% |
| PPAR gamma | + | 0.7310 | 73.10% |
| Honey bee toxicity | - | 0.5787 | 57.87% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9854 | 98.54% |
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 | 97.75% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.67% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.89% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.54% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.69% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.58% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.45% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.56% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.43% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.87% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.70% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.69% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.00% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.27% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.63% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.46% | 96.90% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.10% | 96.77% |
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 | 163006463 |
| LOTUS | LTS0258464 |
| wikiData | Q105166398 |