(2-Acetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-12-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-16-yl) 2-methylpropanoate
| Internal ID | 1e383b92-6112-4b96-8805-729dba42f50e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (2-acetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-12-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-16-yl) 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H41ClO10/c1-9-20(32)38-18-11-10-15(4)21(30)23-29(36,16(5)26(34)40-23)24(37-17(6)31)22-27(18,7)13-12-19(28(22,8)35)39-25(33)14(2)3/h10-11,14,16,18-19,21-24,35-36H,4,9,12-13H2,1-3,5-8H3 |
| InChI Key | HBDWDYABOLAWDX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H41ClO10 |
| Molecular Weight | 585.10 g/mol |
| Exact Mass | 584.2388252 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2-Acetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-12-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-16-yl) 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/ab2f7630-8252-11ee-b6ef-2b1b2e728ed8.jpg "2D Structure of (2-Acetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-12-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-16-yl) 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | - | 0.7731 | 77.31% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6982 | 69.82% |
| OATP2B1 inhibitior | - | 0.7216 | 72.16% |
| OATP1B1 inhibitior | + | 0.8081 | 80.81% |
| OATP1B3 inhibitior | - | 0.2955 | 29.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8202 | 82.02% |
| P-glycoprotein inhibitior | + | 0.7898 | 78.98% |
| P-glycoprotein substrate | + | 0.5610 | 56.10% |
| CYP3A4 substrate | + | 0.7227 | 72.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8935 | 89.35% |
| CYP3A4 inhibition | + | 0.5173 | 51.73% |
| CYP2C9 inhibition | - | 0.6483 | 64.83% |
| CYP2C19 inhibition | - | 0.6675 | 66.75% |
| CYP2D6 inhibition | - | 0.8620 | 86.20% |
| CYP1A2 inhibition | - | 0.6887 | 68.87% |
| CYP2C8 inhibition | + | 0.5981 | 59.81% |
| CYP inhibitory promiscuity | - | 0.6019 | 60.19% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8582 | 85.82% |
| Carcinogenicity (trinary) | Non-required | 0.4401 | 44.01% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9123 | 91.23% |
| Skin irritation | - | 0.5742 | 57.42% |
| Skin corrosion | - | 0.8446 | 84.46% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4130 | 41.30% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5572 | 55.72% |
| skin sensitisation | - | 0.7839 | 78.39% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.4735 | 47.35% |
| Acute Oral Toxicity (c) | III | 0.4828 | 48.28% |
| Estrogen receptor binding | + | 0.7952 | 79.52% |
| Androgen receptor binding | + | 0.6606 | 66.06% |
| Thyroid receptor binding | + | 0.5589 | 55.89% |
| Glucocorticoid receptor binding | + | 0.7326 | 73.26% |
| Aromatase binding | + | 0.7091 | 70.91% |
| PPAR gamma | + | 0.7199 | 71.99% |
| Honey bee toxicity | - | 0.6230 | 62.30% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.40% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.01% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.79% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.48% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.72% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.96% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.72% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.68% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.51% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.55% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.87% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.76% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.38% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.29% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.04% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.69% | 86.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.50% | 89.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.62% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.18% | 95.56% |
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 | 72959615 |
| LOTUS | LTS0242224 |
| wikiData | Q105025239 |