[(1S,2S,3S,4R,7R,8S,10E,12S,13R,16R,17S)-2,16-diacetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] butanoate
| Internal ID | 750eecca-874a-4cb8-9a49-6d8188fc9c72 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3S,4R,7R,8S,10E,12S,13R,16R,17S)-2,16-diacetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H37ClO10/c1-8-9-20(32)38-18-11-10-14(2)21(29)23-28(35,15(3)25(33)39-23)24(37-17(5)31)22-26(18,6)13-12-19(27(22,7)34)36-16(4)30/h10-13,15,18-19,21-24,34-35H,2,8-9H2,1,3-7H3/b11-10+/t15-,18-,19+,21-,22+,23-,24-,26-,27+,28+/m0/s1 |
| InChI Key | VRMUEFOCSWBZPI-UWSJBLFLSA-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) | 146.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,4R,7R,8S,10E,12S,13R,16R,17S)-2,16-diacetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/42d22510-865a-11ee-b4b8-690cce827410.jpg "2D Structure of [(1S,2S,3S,4R,7R,8S,10E,12S,13R,16R,17S)-2,16-diacetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | - | 0.7711 | 77.11% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5953 | 59.53% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.7757 | 77.57% |
| OATP1B3 inhibitior | + | 0.8092 | 80.92% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9377 | 93.77% |
| P-glycoprotein inhibitior | + | 0.7845 | 78.45% |
| P-glycoprotein substrate | + | 0.5947 | 59.47% |
| CYP3A4 substrate | + | 0.6940 | 69.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8935 | 89.35% |
| CYP3A4 inhibition | - | 0.5134 | 51.34% |
| CYP2C9 inhibition | - | 0.7442 | 74.42% |
| CYP2C19 inhibition | - | 0.7876 | 78.76% |
| CYP2D6 inhibition | - | 0.8749 | 87.49% |
| CYP1A2 inhibition | - | 0.8147 | 81.47% |
| CYP2C8 inhibition | + | 0.5600 | 56.00% |
| CYP inhibitory promiscuity | - | 0.7404 | 74.04% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8644 | 86.44% |
| Carcinogenicity (trinary) | Danger | 0.4662 | 46.62% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | - | 0.9046 | 90.46% |
| Skin irritation | - | 0.6347 | 63.47% |
| Skin corrosion | - | 0.8766 | 87.66% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4055 | 40.55% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5144 | 51.44% |
| skin sensitisation | - | 0.7573 | 75.73% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6607 | 66.07% |
| Acute Oral Toxicity (c) | III | 0.4947 | 49.47% |
| Estrogen receptor binding | + | 0.7323 | 73.23% |
| Androgen receptor binding | + | 0.6581 | 65.81% |
| Thyroid receptor binding | + | 0.5720 | 57.20% |
| Glucocorticoid receptor binding | + | 0.7356 | 73.56% |
| Aromatase binding | + | 0.6645 | 66.45% |
| PPAR gamma | + | 0.7145 | 71.45% |
| Honey bee toxicity | - | 0.6296 | 62.96% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9873 | 98.73% |
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 | 97.67% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.61% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.35% | 97.25% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.83% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.71% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.07% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.62% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.08% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.46% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.42% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.24% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.78% | 95.50% |
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 | 162852319 |
| LOTUS | LTS0104046 |
| wikiData | Q105291860 |