[(1S,2S,3S,4R,7R,8S,10E,12R,13R,17R)-2-acetyloxy-8-chloro-3-hydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate
| Internal ID | 9319bc82-08cc-4a7a-90e8-4f02abf15d08 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3S,4R,7R,8S,10E,12R,13R,17R)-2-acetyloxy-8-chloro-3-hydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate |
| SMILES (Canonical) | CC1C2C(C3(C(C(=O)OC3C(C(=C)C=CC(C2(C=CC1=O)C)OC(=O)C)Cl)C)O)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2[C@@H]([C@]3([C@H](C(=O)O[C@H]3[C@H](C(=C)/C=C/[C@H]([C@@]2(C=CC1=O)C)OC(=O)C)Cl)C)O)OC(=O)C |
| InChI | InChI=1S/C24H29ClO8/c1-11-7-8-17(31-14(4)26)23(6)10-9-16(28)12(2)18(23)20(32-15(5)27)24(30)13(3)22(29)33-21(24)19(11)25/h7-10,12-13,17-21,30H,1H2,2-6H3/b8-7+/t12-,13-,17+,18+,19-,20-,21-,23-,24-/m0/s1 |
| InChI Key | GXHNACXSPULBSI-NIOHXGTNSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C24H29ClO8 |
| Molecular Weight | 480.90 g/mol |
| Exact Mass | 480.1550956 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.27 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,4R,7R,8S,10E,12R,13R,17R)-2-acetyloxy-8-chloro-3-hydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ce94bb10-849e-11ee-86fc-273c912889ee.jpg "2D Structure of [(1S,2S,3S,4R,7R,8S,10E,12R,13R,17R)-2-acetyloxy-8-chloro-3-hydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9864 | 98.64% |
| Caco-2 | - | 0.6303 | 63.03% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5745 | 57.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8019 | 80.19% |
| OATP1B3 inhibitior | + | 0.8673 | 86.73% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6230 | 62.30% |
| P-glycoprotein inhibitior | + | 0.6864 | 68.64% |
| P-glycoprotein substrate | - | 0.6039 | 60.39% |
| CYP3A4 substrate | + | 0.6964 | 69.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9047 | 90.47% |
| CYP3A4 inhibition | - | 0.6807 | 68.07% |
| CYP2C9 inhibition | - | 0.8902 | 89.02% |
| CYP2C19 inhibition | - | 0.8295 | 82.95% |
| CYP2D6 inhibition | - | 0.9227 | 92.27% |
| CYP1A2 inhibition | - | 0.8304 | 83.04% |
| CYP2C8 inhibition | - | 0.5643 | 56.43% |
| CYP inhibitory promiscuity | - | 0.7988 | 79.88% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8444 | 84.44% |
| Carcinogenicity (trinary) | Danger | 0.6395 | 63.95% |
| Eye corrosion | - | 0.9616 | 96.16% |
| Eye irritation | - | 0.8930 | 89.30% |
| Skin irritation | - | 0.6167 | 61.67% |
| Skin corrosion | - | 0.9112 | 91.12% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4084 | 40.84% |
| Micronuclear | - | 0.5341 | 53.41% |
| Hepatotoxicity | - | 0.5519 | 55.19% |
| skin sensitisation | - | 0.6544 | 65.44% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7624 | 76.24% |
| Acute Oral Toxicity (c) | III | 0.5462 | 54.62% |
| Estrogen receptor binding | + | 0.7283 | 72.83% |
| Androgen receptor binding | + | 0.6922 | 69.22% |
| Thyroid receptor binding | + | 0.6401 | 64.01% |
| Glucocorticoid receptor binding | + | 0.6300 | 63.00% |
| Aromatase binding | + | 0.5522 | 55.22% |
| PPAR gamma | + | 0.6808 | 68.08% |
| Honey bee toxicity | - | 0.5648 | 56.48% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.46% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.23% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.49% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.75% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.08% | 97.25% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.65% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.68% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.73% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.29% | 96.77% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.92% | 94.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.19% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.82% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.53% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13727923 |
| LOTUS | LTS0270447 |
| wikiData | Q104394540 |